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

• ChemBase编号: 361304
• 分子式: C33H36N4O
• 平均质量: 504.66514
• 单一同位素质量: 504.28891179
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)CN[C@@H]1C[C@H](N(Cc2c3c(ccc2)cccc3)C1)C(=O)NCC)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1cccc2)NCc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C33H36N4O/c1-3-34-33(38)32-19-26(22-36(32)21-25-12-9-11-24-10-5-6-13-27(24)25)35-20-23-16-17-31-29(18-23)28-14-7-8-15-30(28)37(31)4-2/h5-18,26,32,35H,3-4,19-22H2,1-2H3,(H,34,38)/t26-,32+/m1/s1
• InChIKey: ZQTSTAHALUPTIN-DICHSLLOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932854
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9428245
• LogD (pH = 7.4): 3.4939005
• Log P: 5.373996
• 摩尔折射率: 155.3114 cm^3
• 极化性: 64.10878 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: 6.81
• LOG S: -6.32
• 极化表面积: 49.3 Å^2
• 可自由旋转的化学键: 6