N-(adamantan-2-ylmethyl)-6-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 839753
• 分子式: C29H34FN3O2
• 平均质量: 475.5975632
• 单一同位素质量: 475.26350556
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC=C(c2ccc(cc2)F)CC1)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C29H34FN3O2/c30-24-3-1-20(2-4-24)21-7-9-33(10-8-21)17-25-5-6-26(29(35)32-25)28(34)31-16-27-22-12-18-11-19(14-22)15-23(27)13-18/h1-7,18-19,22-23,27H,8-17H2,(H,31,34)(H,32,35)
• InChIKey: GRFRIZPEGBMDPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-6-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(adamantan-2-ylmethyl)-6-{[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-adamantylmethyl)-6-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.167035
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.734311
• LogD (pH = 7.4): 3.2722816
• Log P: 3.522608
• 摩尔折射率: 137.9611 cm^3
• 极化性: 51.98278 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.48
• LOG S: -7.11
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6