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

• ChemBase编号: 480358
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NC1Cc2c(C1)cccc2)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)N(CC)CC)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H40N4O2/c1-4-31(5-2)26-12-10-21(11-13-26)19-32-20-25(18-27(32)28(33)29-14-15-34-3)30-24-16-22-8-6-7-9-23(22)17-24/h6-13,24-25,27,30H,4-5,14-20H2,1-3H3,(H,29,33)/t25-,27-/m0/s1
• InChIKey: OCGRSRLYXMUAAL-BDYUSTAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15764481
• LogD (pH = 7.4): 1.2680198
• Log P: 3.4925883
• 摩尔折射率: 139.7572 cm^3
• 极化性: 53.87913 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 15.408267

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.31
• LOG S: -4.21
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7