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

• ChemBase编号: 653595
• 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(Cc2cc(Cl)ccc2)C1)C(=O)NCCOC)CC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C30H35ClN4O2/c1-3-35-27-10-5-4-9-25(27)26-16-21(11-12-28(26)35)18-33-24-17-29(30(36)32-13-14-37-2)34(20-24)19-22-7-6-8-23(31)15-22/h4-12,15-16,24,29,33H,3,13-14,17-20H2,1-2H3,(H,32,36)/t24-,29+/m1/s1
• InChIKey: REVCUYPCRSNJNB-GIGWZHCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.964781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4413946
• LogD (pH = 7.4): 2.7218056
• Log P: 4.58478
• 摩尔折射率: 149.9609 cm^3
• 极化性: 60.775734 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: -5.43
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 8