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

• ChemBase编号: 717617
• 分子式: C30H35ClN4O
• 平均质量: 503.0781
• 单一同位素质量: 502.24993944
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)CN[C@@H]1C[C@H](N(Cc2cc(Cl)ccc2)C1)C(=O)NC(C)C)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN[C@@H]1C[C@H](N(C1)Cc1cccc(c1)Cl)C(=O)NC(C)C
• InChI: InChI=1S/C30H35ClN4O/c1-4-35-27-11-6-5-10-25(27)26-15-21(12-13-28(26)35)17-32-24-16-29(30(36)33-20(2)3)34(19-24)18-22-8-7-9-23(31)14-22/h5-15,20,24,29,32H,4,16-19H2,1-3H3,(H,33,36)/t24-,29+/m1/s1
• InChIKey: BLRXZDARUIVJAD-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-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-{[(9-ethylcarbazol-3-yl)methyl]amino}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-chlorobenzyl)-4-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.036522
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2539082
• LogD (pH = 7.4): 3.5418296
• Log P: 5.405139
• 摩尔折射率: 148.0848 cm^3
• 极化性: 60.121128 Å^3
• 极化表面积: 49.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.66
• LOG S: -5.94
• 极化表面积: 49.3 Å^2
• 可自由旋转的化学键: 6