(1S,5R)-3-cyclobutanecarbonyl-6-(2,6-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 822512
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C(=O)(N1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)OC
• InChI: InChI=1S/C21H28N2O4/c1-26-17-7-4-8-18(27-2)19(17)21(25)23-12-14-9-10-16(23)13-22(11-14)20(24)15-5-3-6-15/h4,7-8,14-16H,3,5-6,9-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: MSKSWBSXLYVIEO-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(2,6-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(2,6-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(2,6-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8243593
• LogD (pH = 7.4): 1.8243606
• Log P: 1.8243606
• 摩尔折射率: 101.9991 cm^3
• 极化性: 39.34355 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 1.9
• LOG S: -3.54
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4