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

• ChemBase编号: 821707
• 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)Cc1c(C)cccc1)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1c(=O)cc(n(c1Cc1ccccc1C)Cc1ccccn1)C
• InChI: InChI=1S/C27H29N3O4/c1-18-9-4-5-10-20(18)16-23-25(26(32)29-14-8-12-22(29)27(33)34-3)24(31)15-19(2)30(23)17-21-11-6-7-13-28-21/h4-7,9-11,13,15,22H,8,12,14,16-17H2,1-3H3/t22-/m0/s1
• InChIKey: HRVRSAXCMGWCGA-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carbonyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carbonyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[6-methyl-2-(2-methylbenzyl)-4-oxo-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): 3.27088
• LogD (pH = 7.4): 3.2880256
• Log P: 3.288249
• 摩尔折射率: 131.9729 cm^3
• 极化性: 49.652622 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -4.12
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 6