methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxylate

• ChemBase编号: 765978
• 分子式: C27H31ClN4O3
• 平均质量: 495.01304
• 单一同位素质量: 494.20846855
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@H]1C[C@H](N(C2CCN(CC2)C)C1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)C)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C27H31ClN4O3/c1-31-12-10-20(11-13-31)32-16-19(15-23(32)27(34)35-2)29-26(33)25-24(17-6-4-3-5-7-17)21-14-18(28)8-9-22(21)30-25/h3-9,14,19-20,23,30H,10-13,15-16H2,1-2H3,(H,29,33)/t19-,23-/m0/s1
• InChIKey: OHQGSRFPEXTTLQ-CVDCTZTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]amino}-1-(1-methyl-4-piperidinyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 12.312605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21312566
• LogD (pH = 7.4): 1.5318297
• Log P: 3.1470816
• 摩尔折射率: 137.5739 cm^3
• 极化性: 55.65205 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.75
• LOG S: -5.68
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5