(1R,5R)-3-[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 684575
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)C2(c3cc(c(cc3)OC)OC)CCCC2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: COc1ccc(cc1OC)C1(CCCC1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C22H32N2O3/c1-23-13-16-6-8-18(23)15-24(14-16)21(25)22(10-4-5-11-22)17-7-9-19(26-2)20(12-17)27-3/h7,9,12,16,18H,4-6,8,10-11,13-15H2,1-3H3/t16-,18-/m1/s1
• InChIKey: HWEXMXACRLDGCC-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-{[1-(3,4-dimethoxyphenyl)cyclopentyl]carbonyl}-6-methyl-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): 0.13500087
• LogD (pH = 7.4): 1.9049981
• Log P: 2.8776789
• 摩尔折射率: 106.2544 cm^3
• 极化性: 41.69103 Å^3
• 极化表面积: 42.01 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: 3.27
• LOG S: -4.71
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4