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

• ChemBase编号: 414016
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• 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/C20H26N4O2/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/h1-4,14-16H,5-13H2,(H,21,22)/t14-,16+/m0/s1
• InChIKey: JQYLCKVLZARKBD-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]-1H-indazole
• IUPAC传统名: 3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• 别名: 3-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.2287035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9005471
• LogD (pH = 7.4): -0.37072036
• Log P: 1.0957
• 摩尔折射率: 100.9199 cm^3
• 极化性: 39.61554 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.83
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2