(2S)-1-acetyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 820765
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(c2c(CNC(=O)[C@H]3N(C(=O)C)CCC3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O2/c1-16(27)26-12-5-9-20(26)22(28)24-14-18-8-4-11-23-21(18)25-13-10-17-6-2-3-7-19(17)15-25/h2-4,6-8,11,20H,5,9-10,12-15H2,1H3,(H,24,28)/t20-/m0/s1
• InChIKey: DKMDEZASONXMHM-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-acetyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-acetyl-N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-acetyl-N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.149855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2409917
• LogD (pH = 7.4): 1.8814576
• Log P: 1.903198
• 摩尔折射率: 109.4691 cm^3
• 极化性: 41.294987 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.4
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4