3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 841353
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(C(=O)N2C[C@H]3N[C@@H](CC2)CC3)[nH]nc2c1CCCC2
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C15H22N4O/c20-15(14-12-3-1-2-4-13(12)17-18-14)19-8-7-10-5-6-11(9-19)16-10/h10-11,16H,1-9H2,(H,17,18)/t10-,11+/m1/s1
• InChIKey: IYVGVFPWXLVASR-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• 别名: 3-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylcarbonyl]-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 11.407301
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3654475
• LogD (pH = 7.4): -2.0588417
• Log P: 0.5591904
• 摩尔折射率: 78.0553 cm^3
• 极化性: 29.425432 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 0.79
• LOG S: -1.88
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1