methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[2-(pyridin-3-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 495585
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCCc1cnccc1)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C23H29N3O3/c1-16-8-5-6-10-18(16)20-19(14-23(2,26(20)3)22(28)29-4)21(27)25-13-11-17-9-7-12-24-15-17/h5-10,12,15,19-20H,11,13-14H2,1-4H3,(H,25,27)/t19-,20-,23-/m0/s1
• InChIKey: WHCYBKZPKIBFAP-JTAQYXEDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[2-(pyridin-3-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[2-(pyridin-3-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-1,2-dimethyl-5-(2-methylphenyl)-4-({[2-(3-pyridinyl)ethyl]amino}carbonyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.574575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5212643
• LogD (pH = 7.4): 2.3036637
• Log P: 2.7530754
• 摩尔折射率: 112.1809 cm^3
• 极化性: 43.811455 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 2.8
• LOG S: -3.65
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6