N-[(3S,4R)-4-(4-methylphenyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 747805
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C21H27N5O2/c1-14-7-9-16(10-8-14)17-12-25(13-18(17)22-15(2)27)21(28)20-24-23-19-6-4-3-5-11-26(19)20/h7-10,17-18H,3-6,11-13H2,1-2H3,(H,22,27)/t17-,18+/m0/s1
• InChIKey: CGHLHAXKPLAXEB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.446399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1292864
• LogD (pH = 7.4): 1.1293552
• Log P: 1.1293561
• 摩尔折射率: 108.5255 cm^3
• 极化性: 40.33461 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.13
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3