2-(cyclopropylmethyl)-8-(4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 587078
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)N1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)C(=O)c1c(=O)[nH]c(c(c1C)C)C
• InChI: InChI=1S/C22H31N3O3/c1-14-15(2)19(20(27)23-16(14)3)21(28)24-10-4-8-22(12-24)9-7-18(26)25(13-22)11-17-5-6-17/h17H,4-13H2,1-3H3,(H,23,27)
• InChIKey: AAEZHWGQYBMANT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(4,5,6-trimethyl-2-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(4,5,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 11.285111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7543346
• LogD (pH = 7.4): 0.75428766
• Log P: 0.75433785
• 摩尔折射率: 109.0684 cm^3
• 极化性: 41.48878 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.31
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3