(1R,5R)-6-(cyclobutylmethyl)-3-(3,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 620088
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: N1(C(=O)c2cc(cc(c2)C)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H30N2O/c1-15-8-16(2)10-19(9-15)21(24)23-13-18-6-7-20(14-23)22(12-18)11-17-4-3-5-17/h8-10,17-18,20H,3-7,11-14H2,1-2H3/t18-,20-/m1/s1
• InChIKey: JOWNECJWDYHGSY-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(3,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(3,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(3,5-dimethylbenzoyl)-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): 0.6102449
• LogD (pH = 7.4): 2.029327
• Log P: 3.9404328
• 摩尔折射率: 99.4267 cm^3
• 极化性: 38.138443 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: 3.53
• LOG S: -4.59
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3