(5R)-5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one

• ChemBase编号: 772179
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)[C@@H]1NC(=O)CC1)CC2
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c25-18-9-7-15(20-18)19(26)23-11-10-17-22-21-16(24(17)13-12-23)8-6-14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H,20,25)/t15-/m1/s1
• InChIKey: RWCVMEAFJFSQAG-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one
• IUPAC传统名: (5R)-5-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one
• 别名: (5R)-5-{[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.166792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16006255
• LogD (pH = 7.4): 0.16052227
• Log P: 0.16059478
• 摩尔折射率: 98.2047 cm^3
• 极化性: 36.940704 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.26
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4