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

• ChemBase编号: 695098
• 分子式: C29H41N5O
• 平均质量: 475.66874
• 单一同位素质量: 475.33111096
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)CN[C@@H]1C[C@H](N(C2CCN(CC2)CCC)C1)C(=O)NC)CC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NCc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C29H41N5O/c1-4-14-32-15-12-23(13-16-32)34-20-22(18-28(34)29(35)30-3)31-19-21-10-11-27-25(17-21)24-8-6-7-9-26(24)33(27)5-2/h6-11,17,22-23,28,31H,4-5,12-16,18-20H2,1-3H3,(H,30,35)/t22-,28+/m1/s1
• InChIKey: BEIAEERCMXGLLH-DFHRPNOPSA-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-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{[(9-ethylcarbazol-3-yl)methyl]amino}-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}-N-methyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.966198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.322952
• LogD (pH = 7.4): -0.8076378
• Log P: 3.2093744
• 摩尔折射率: 144.2237 cm^3
• 极化性: 58.70681 Å^3
• 极化表面积: 52.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.49
• LOG S: -3.92
• 极化表面积: 52.54 Å^2
• 可自由旋转的化学键: 5