(2S,4R)-4-{[(2,3-dimethoxyphenyl)methyl]amino}-N-methyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 862044
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c(c(OC)ccc1)OC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cccc2)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C26H31N3O3/c1-27-26(30)23-14-22(28-15-21-9-6-10-24(31-2)25(21)32-3)17-29(23)16-18-11-12-19-7-4-5-8-20(19)13-18/h4-13,22-23,28H,14-17H2,1-3H3,(H,27,30)/t22-,23+/m1/s1
• InChIKey: WMQSJIRDFNNQCH-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(2,3-dimethoxyphenyl)methyl]amino}-N-methyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{[(2,3-dimethoxyphenyl)methyl]amino}-N-methyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(2,3-dimethoxybenzyl)amino]-N-methyl-1-(2-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.353962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.028217044
• LogD (pH = 7.4): 1.8003042
• Log P: 3.0037215
• 摩尔折射率: 126.4297 cm^3
• 极化性: 50.75676 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 3.57
• LOG S: -2.39
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6