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

• ChemBase编号: 608783
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C
• InChI: InChI=1S/C27H29N3O4/c1-19-17-24(31)25(26(32)29-16-8-12-23(29)27(33)34-2)22(14-13-20-9-4-3-5-10-20)30(19)18-21-11-6-7-15-28-21/h3-7,9-11,15,17,23H,8,12-14,16,18H2,1-2H3/t23-/m0/s1
• InChIKey: BUXCLRDDUITMFJ-QHCPKHFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2020268
• LogD (pH = 7.4): 3.219173
• Log P: 3.2193964
• 摩尔折射率: 131.5327 cm^3
• 极化性: 49.65464 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -4.48
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 7