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

• ChemBase编号: 860618
• 分子式: C34H38N4O
• 平均质量: 518.69172
• 单一同位素质量: 518.30456186
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)CN[C@H]1C[C@H](N(Cc2c3c(ccc2)cccc3)C1)C(=O)NC(C)C)CC
• Canonical SMILES: CCn1c2ccccc2c2c1ccc(c2)CN[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C34H38N4O/c1-4-38-31-15-8-7-14-29(31)30-18-24(16-17-32(30)38)20-35-27-19-33(34(39)36-23(2)3)37(22-27)21-26-12-9-11-25-10-5-6-13-28(25)26/h5-18,23,27,33,35H,4,19-22H2,1-3H3,(H,36,39)/t27-,33-/m0/s1
• InChIKey: OKWQRMVWWYUPIK-CMVGPNDKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.842037
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3323336
• LogD (pH = 7.4): 3.9082232
• Log P: 5.7905707
• 摩尔折射率: 159.7302 cm^3
• 极化性: 65.95547 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: 7.12
• LOG S: -6.71
• 极化表面积: 49.3 Å^2
• 可自由旋转的化学键: 6