2-(cyclopentylmethyl)-6-methyl-4-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 584097
• 分子式: C30H41N3O3
• 平均质量: 491.66484
• 单一同位素质量: 491.31479219
• SMILES: c1(c(n(c(cc1=O)C)CCCN1C(=O)CCC1)CC1CCCC1)C(=O)NCC1C2C3(CC3)C(C=C2)C1
• Canonical SMILES: O=C1CCCN1CCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C30H41N3O3/c1-20-16-26(34)28(29(36)31-19-22-18-23-9-10-24(22)30(23)11-12-30)25(17-21-6-2-3-7-21)33(20)15-5-14-32-13-4-8-27(32)35/h9-10,16,21-24H,2-8,11-15,17-19H2,1H3,(H,31,36)
• InChIKey: MOSLNHYBKMFJCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-6-methyl-4-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-6-methyl-4-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}pyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-6-methyl-4-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3599825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8183897
• LogD (pH = 7.4): 2.8183901
• Log P: 2.8183901
• 摩尔折射率: 145.244 cm^3
• 极化性: 54.511326 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -5.22
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 9