(1R,5R)-6-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 774308
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(CC(=O)NCc3c(OC)cccc3)C[C@H](C1)CC2
• Canonical SMILES: COc1ccccc1CNC(=O)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C20H30N4O3/c1-22(2)20(26)24-12-15-8-9-17(13-24)23(11-15)14-19(25)21-10-16-6-4-5-7-18(16)27-3/h4-7,15,17H,8-14H2,1-3H3,(H,21,25)/t15-,17-/m1/s1
• InChIKey: XUUULZAXCOEVOC-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-{2-[(2-methoxybenzyl)amino]-2-oxoethyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.347055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92993927
• LogD (pH = 7.4): 0.30776024
• Log P: 0.40959474
• 摩尔折射率: 104.4802 cm^3
• 极化性: 40.415142 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.54
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5