methyl (2S)-1-[2-(cyclopentylmethyl)-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 707291
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1c(=O)cc(n(c1CC1CCCC1)Cc1cccnc1)C
• InChI: InChI=1S/C25H31N3O4/c1-17-13-22(29)23(24(30)27-12-6-10-20(27)25(31)32-2)21(14-18-7-3-4-8-18)28(17)16-19-9-5-11-26-15-19/h5,9,11,13,15,18,20H,3-4,6-8,10,12,14,16H2,1-2H3/t20-/m0/s1
• InChIKey: SUIIYPXGYGOQPM-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[2-(cyclopentylmethyl)-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[2-(cyclopentylmethyl)-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-{[2-(cyclopentylmethyl)-6-methyl-4-oxo-1-(3-pyridinylmethyl)-1,4-dihydro-3-pyridinyl]carbonyl}-L-prolinate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.82
• 极化表面积: 81.5 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7086444
• LogD (pH = 7.4): 2.7164505
• Log P: 2.716551
• 摩尔折射率: 123.9083 cm^3
• 极化性: 46.783176 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 7