(4aS,8aS)-2-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-decahydroisoquinolin-4a-ol

• ChemBase编号: 832956
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C18H28N4O2/c1-20-8-4-9-22-15(13-20)11-16(19-22)17(23)21-10-7-18(24)6-3-2-5-14(18)12-21/h11,14,24H,2-10,12-13H2,1H3/t14-,18-/m0/s1
• InChIKey: CZEAOGUXOXWCBX-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-[(5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.470191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1128556
• LogD (pH = 7.4): 0.264665
• Log P: 0.41610628
• 摩尔折射率: 104.8795 cm^3
• 极化性: 35.651844 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.29
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 1