(1R,3S)-3-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 702771
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n12c(nnc1CCN(C(=O)[C@@H]1C[C@H](C(=O)O)CC1)CC2)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H](C1)C(=O)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C19H22N4O3/c24-18(14-6-7-15(12-14)19(25)26)22-9-8-16-20-21-17(23(16)11-10-22)13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,25,26)/t14-,15+/m0/s1
• InChIKey: DXQJZMYKKNAAQG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-[(3-phenyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.245406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.061733384
• LogD (pH = 7.4): -1.6633732
• Log P: 1.3413938
• 摩尔折射率: 106.9397 cm^3
• 极化性: 37.068466 Å^3
• 极化表面积: 88.32 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: 1
• Log P: 1.31
• LOG S: -2.9
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3