(2S,4R)-4-(3,3-dimethylbutanamido)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrrolidine-2-carboxamide

• ChemBase编号: 338764
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n12c(nnc1CCCCC2)CNC(=O)[C@H]1NC[C@@H](C1)NC(=O)CC(C)(C)C
• Canonical SMILES: O=C(CC(C)(C)C)N[C@H]1CN[C@@H](C1)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H32N6O2/c1-19(2,3)10-17(26)22-13-9-14(20-11-13)18(27)21-12-16-24-23-15-7-5-4-6-8-25(15)16/h13-14,20H,4-12H2,1-3H3,(H,21,27)(H,22,26)/t13-,14+/m1/s1
• InChIKey: OTBJUSHQAKPBOY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(3,3-dimethylbutanamido)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(3,3-dimethylbutanamido)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-[(3,3-dimethylbutanoyl)amino]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.162377
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.231903
• LogD (pH = 7.4): -1.7466712
• Log P: -0.20237106
• 摩尔折射率: 103.9993 cm^3
• 极化性: 39.92495 Å^3
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.2
• LOG S: -3.09
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6