3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 644508
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)n[nH]c2c1CCCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C20H30N4O2/c25-20(19-17-3-1-2-4-18(17)21-22-19)24-12-14-5-6-16(24)13-23(11-14)15-7-9-26-10-8-15/h14-16H,1-13H2,(H,21,22)/t14-,16+/m0/s1
• InChIKey: XAKGSOKLHVYGNV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6289066
• LogD (pH = 7.4): -0.021184465
• Log P: 1.5560123
• 摩尔折射率: 102.1059 cm^3
• 极化性: 38.60382 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.936991

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.02
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2