(1R,5R)-6-[3-(3-methoxy-4-methylphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 629001
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCc3cc(c(cc3)C)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1cc(CCC(=O)N2C[C@H]3CC[C@@H]2CN(C3)C(=O)N(C)C)ccc1C
• InChI: InChI=1S/C21H31N3O3/c1-15-5-6-16(11-19(15)27-4)8-10-20(25)24-13-17-7-9-18(24)14-23(12-17)21(26)22(2)3/h5-6,11,17-18H,7-10,12-14H2,1-4H3/t17-,18+/m0/s1
• InChIKey: USRLAKKAQRDONG-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(3-methoxy-4-methylphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[3-(3-methoxy-4-methylphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[3-(3-methoxy-4-methylphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8096282
• LogD (pH = 7.4): 1.8096291
• Log P: 1.8096291
• 摩尔折射率: 105.6994 cm^3
• 极化性: 40.65177 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.39
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4