(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(4-methoxy-3-methylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 456152
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1cc(c(cc1)OC)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(c(c1)C)OC
• InChI: InChI=1S/C26H35N3O3/c1-18-12-19(8-9-25(18)32-3)16-28-22-15-24(26(30)27-10-11-31-2)29(17-22)23-13-20-6-4-5-7-21(20)14-23/h4-9,12,22-24,28H,10-11,13-17H2,1-3H3,(H,27,30)/t22-,24+/m1/s1
• InChIKey: OQUZXBPENAQUST-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(4-methoxy-3-methylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(4-methoxy-3-methylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.424803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35217428
• LogD (pH = 7.4): 1.2059723
• Log P: 3.0266786
• 摩尔折射率: 127.3358 cm^3
• 极化性: 49.644672 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.6
• LOG S: -3.81
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7