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

• ChemBase编号: 557186
• 分子式: C24H30ClN3O2
• 平均质量: 427.9669
• 单一同位素质量: 427.2026549
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NC1Cc2c(C1)cccc2)Cc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1Cl)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H30ClN3O2/c1-30-11-10-26-24(29)23-14-21(16-28(23)15-19-8-4-5-9-22(19)25)27-20-12-17-6-2-3-7-18(17)13-20/h2-9,20-21,23,27H,10-16H2,1H3,(H,26,29)/t21-,23+/m1/s1
• InChIKey: GLMVNSFYJWUFHR-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.859469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.067335516
• LogD (pH = 7.4): 1.0610453
• Log P: 3.2749732
• 摩尔折射率: 120.6362 cm^3
• 极化性: 47.223503 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 3.8
• LOG S: -3.4
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7