N-(adamantan-2-ylmethyl)-6-{[(cyclopropylmethyl)(propyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 677086
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC1CC1)CCC)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CCCN(Cc1ccc(c(=O)[nH]1)C(=O)NCC1C2CC3CC1CC(C2)C3)CC1CC1
• InChI: InChI=1S/C25H37N3O2/c1-2-7-28(14-16-3-4-16)15-21-5-6-22(25(30)27-21)24(29)26-13-23-19-9-17-8-18(11-19)12-20(23)10-17/h5-6,16-20,23H,2-4,7-15H2,1H3,(H,26,29)(H,27,30)
• InChIKey: SRKXJKCDHMNPOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-6-{[(cyclopropylmethyl)(propyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(adamantan-2-ylmethyl)-6-{[(cyclopropylmethyl)(propyl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-adamantylmethyl)-6-{[(cyclopropylmethyl)(propyl)amino]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 3.87
• LOG S: -4.79

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 10.238936
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.33515492
• LogD (pH = 7.4): 1.2434126
• Log P: 2.621491
• 摩尔折射率: 121.4777 cm^3
• 极化性: 46.59043 Å^3
• 极化表面积: 61.44 Å^2