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

• ChemBase编号: 475262
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(cc2)OC)n[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C23H26N4O2/c1-29-19-10-7-16(8-11-19)12-26-13-17-6-9-18(15-26)27(14-17)23(28)22-20-4-2-3-5-21(20)24-25-22/h2-5,7-8,10-11,17-18H,6,9,12-15H2,1H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: LAMFLWDHLOTGDB-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.195682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49050552
• LogD (pH = 7.4): 2.254722
• Log P: 2.964158
• 摩尔折射率: 113.5202 cm^3
• 极化性: 44.405453 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.71
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4