(2S,4S)-4-amino-N-(propan-2-yl)-1-(2,3,4,9-tetrahydro-1H-carbazole-7-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 850175
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2cc3[nH]c4c(c3cc2)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)c1ccc2c(c1)[nH]c1c2CCCC1)N)C
• InChI: InChI=1S/C21H28N4O2/c1-12(2)23-20(26)19-10-14(22)11-25(19)21(27)13-7-8-16-15-5-3-4-6-17(15)24-18(16)9-13/h7-9,12,14,19,24H,3-6,10-11,22H2,1-2H3,(H,23,26)/t14-,19-/m0/s1
• InChIKey: OTQYZTVAZCWWPE-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.154464
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3220187
• LogD (pH = 7.4): -0.11995581
• Log P: 1.6176221
• 摩尔折射率: 105.7626 cm^3
• 极化性: 41.583908 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