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

• ChemBase编号: 577960
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[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)nn[nH]2
• InChI: InChI=1S/C15H20N6O2/c1-8(2)17-14(22)13-6-10(16)7-21(13)15(23)9-3-4-11-12(5-9)19-20-18-11/h3-5,8,10,13H,6-7,16H2,1-2H3,(H,17,22)(H,18,19,20)/t10-,13+/m1/s1
• InChIKey: OJWAUEUKRTZCQP-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.154716
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2890034
• LogD (pH = 7.4): -2.0753107
• Log P: -1.4670988
• 摩尔折射率: 85.1625 cm^3
• 极化性: 33.35498 Å^3
• 极化表面积: 117.0 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: 3
• Log P: -1.3
• LOG S: -1.71
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 3