(1S,5R)-3-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 516854
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C19H25ClN4O/c1-3-9-24-14-8-7-13(19(24)25)10-23(11-14)12-16-18-15(20)5-4-6-17(18)22(2)21-16/h4-6,13-14H,3,7-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: GSUZXRLVHSDEII-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(4-chloro-1-methylindazol-3-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9239611
• LogD (pH = 7.4): 2.447236
• Log P: 2.6838973
• 摩尔折射率: 110.9317 cm^3
• 极化性: 39.809147 Å^3
• 极化表面积: 41.37 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: 2.94
• LOG S: -4.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4