4-chloro-1-methyl-3-{[(1S,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1H-indazole

• ChemBase编号: 384627
• 分子式: C19H27ClN4
• 平均质量: 346.89748
• 单一同位素质量: 346.19242456
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C19H27ClN4/c1-3-9-24-11-14-7-8-15(24)12-23(10-14)13-17-19-16(20)5-4-6-18(19)22(2)21-17/h4-6,14-15H,3,7-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: BGLHAGZBWSQSBL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.052392993
• LogD (pH = 7.4): 1.7291522
• Log P: 3.3434331
• 摩尔折射率: 111.2585 cm^3
• 极化性: 40.14561 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.68
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4