(2S,4S)-4-amino-1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 843887
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: N1(C(=O)c2cc3nnn(c3cc2)C)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C16H22N6O2/c1-9(2)18-15(23)14-7-11(17)8-22(14)16(24)10-4-5-13-12(6-10)19-20-21(13)3/h4-6,9,11,14H,7-8,17H2,1-3H3,(H,18,23)/t11-,14-/m0/s1
• InChIKey: SUQWKTBWDCEIQK-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-(1-methyl-1,2,3-benzotriazole-5-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-isopropyl-1-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.97812
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.185417
• LogD (pH = 7.4): -1.9833533
• Log P: -0.24577525
• 摩尔折射率: 100.3785 cm^3
• 极化性: 35.113827 Å^3
• 极化表面积: 106.14 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: 5
• 质子供体: 2
• Log P: -1.59
• LOG S: -1.56
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 3