(2S,4S)-4-amino-N,N-diethyl-1-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 763811
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)c1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc2c(c1)c1CCCCc1[nH]2)N)CC
• InChI: InChI=1S/C22H30N4O2/c1-3-25(4-2)22(28)20-12-15(23)13-26(20)21(27)14-9-10-19-17(11-14)16-7-5-6-8-18(16)24-19/h9-11,15,20,24H,3-8,12-13,23H2,1-2H3/t15-,20-/m0/s1
• InChIKey: NLRBFCBZHIGNDS-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.80864
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.158109
• LogD (pH = 7.4): 0.043957114
• Log P: 1.7815312
• 摩尔折射率: 110.9891 cm^3
• 极化性: 43.42477 Å^3
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.23
• LOG S: -3.04
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 4