(2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 773907
• 分子式: C30H35ClN4O2
• 平均质量: 519.0775
• 单一同位素质量: 518.24485406
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)CN[C@H]1C[C@H](N(Cc2c(Cl)cccc2)C1)C(=O)NCCOC)CC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C30H35ClN4O2/c1-3-35-27-11-7-5-9-24(27)25-16-21(12-13-28(25)35)18-33-23-17-29(30(36)32-14-15-37-2)34(20-23)19-22-8-4-6-10-26(22)31/h4-13,16,23,29,33H,3,14-15,17-20H2,1-2H3,(H,32,36)/t23-,29-/m0/s1
• InChIKey: AZYMEQNYBMMIQH-IADCTJSHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(9-ethylcarbazol-3-yl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2-chlorobenzyl)-4-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.964581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4421427
• LogD (pH = 7.4): 2.7218375
• Log P: 4.58478
• 摩尔折射率: 149.9609 cm^3
• 极化性: 60.779854 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.11
• LOG S: -5.68
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 8