(1R,5R)-3-(4-chloro-2-methylbenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 603661
• 分子式: C20H27ClN2O
• 平均质量: 346.89418
• 单一同位素质量: 346.18119117
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H27ClN2O/c1-14-9-17(21)6-8-19(14)20(24)23-12-16-5-7-18(13-23)22(11-16)10-15-3-2-4-15/h6,8-9,15-16,18H,2-5,7,10-13H2,1H3/t16-,18-/m1/s1
• InChIKey: XNHKFGGOGVNZFR-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(4-chloro-2-methylbenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(4-chloro-2-methylbenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(4-chloro-2-methylbenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7179885
• LogD (pH = 7.4): 2.1686459
• Log P: 4.031056
• 摩尔折射率: 99.1903 cm^3
• 极化性: 38.229538 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.0
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3