(3R)-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 433853
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n12c(nnc1CCNC(=O)[C@@H]1NCc3c(C1)cccc3)CCNCC2
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C18H24N6O/c25-18(15-11-13-3-1-2-4-14(13)12-21-15)20-8-6-17-23-22-16-5-7-19-9-10-24(16)17/h1-4,15,19,21H,5-12H2,(H,20,25)/t15-/m1/s1
• InChIKey: FFJCIMLLUYLMLX-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3R)-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• 别名: (3R)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.291064
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.797349
• LogD (pH = 7.4): -2.5983126
• Log P: -0.44543403
• 摩尔折射率: 97.1765 cm^3
• 极化性: 36.914204 Å^3
• 极化表面积: 83.87 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: 3
• Log P: -0.81
• LOG S: -2.3
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 4