(1R,3S,5S)-8-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 533110
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1nn2c(c1)CN(CCC2)C(C)C
• InChI: InChI=1S/C18H28N4O2/c1-12(2)20-6-3-7-21-15(11-20)10-17(19-21)18(24)22-13-4-5-14(22)9-16(23)8-13/h10,12-14,16,23H,3-9,11H2,1-2H3/t13-,14+,16+
• InChIKey: VDVCSSCIYASPFH-FOLVSLTJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[(5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5791737
• LogD (pH = 7.4): 0.0741629
• Log P: 0.4515555
• 摩尔折射率: 104.5509 cm^3
• 极化性: 35.651833 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.34
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2