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

• ChemBase编号: 785828
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)[C@H]1N(C[C@H](C1)N)C)CC2
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1)C
• InChI: InChI=1S/C20H28N6O/c1-24-14-16(21)13-17(24)20(27)25-10-9-19-23-22-18(26(19)12-11-25)8-7-15-5-3-2-4-6-15/h2-6,16-17H,7-14,21H2,1H3/t16-,17-/m0/s1
• InChIKey: BTDVTQDSUSMXCY-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1190293
• LogD (pH = 7.4): -1.8651522
• Log P: 0.0815916
• 摩尔折射率: 106.4513 cm^3
• 极化性: 40.60401 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.47
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 4