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

• ChemBase编号: 827897
• 分子式: C31H45N5O
• 平均质量: 503.7219
• 单一同位素质量: 503.36241109
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)CN[C@@H]1C[C@H](N(C2CCN(CC2)CCC)C1)C(=O)NC(C)C)CC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC(C)C)NCc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C31H45N5O/c1-5-15-34-16-13-25(14-17-34)36-21-24(19-30(36)31(37)33-22(3)4)32-20-23-11-12-29-27(18-23)26-9-7-8-10-28(26)35(29)6-2/h7-12,18,22,24-25,30,32H,5-6,13-17,19-21H2,1-4H3,(H,33,37)/t24-,30+/m1/s1
• InChIKey: NUPNJWCLDJYWMP-HLADLETHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.792326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5502625
• LogD (pH = 7.4): -0.034265224
• Log P: 3.9827573
• 摩尔折射率: 153.3911 cm^3
• 极化性: 62.40071 Å^3
• 极化表面积: 52.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.33
• LOG S: -4.72
• 极化表面积: 52.54 Å^2
• 可自由旋转的化学键: 5