(2S,4R)-4-amino-N-(propan-2-yl)-1-(2,3,4,9-tetrahydro-1H-carbazole-8-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 716979
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2c3[nH]c4c(c3ccc2)CCCC4)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc2c1[nH]c1c2CCCC1)N)C
• InChI: InChI=1S/C21H28N4O2/c1-12(2)23-20(26)18-10-13(22)11-25(18)21(27)16-8-5-7-15-14-6-3-4-9-17(14)24-19(15)16/h5,7-8,12-13,18,24H,3-4,6,9-11,22H2,1-2H3,(H,23,26)/t13-,18+/m1/s1
• InChIKey: FDTGAHUGVQKKNX-ACJLOTCBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.20524
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3220186
• LogD (pH = 7.4): -0.11995558
• Log P: 1.6176221
• 摩尔折射率: 105.7626 cm^3
• 极化性: 41.58572 Å^3
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.74
• LOG S: -2.52
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3