(1R,5R)-6-[2-(2-methoxy-4-methylphenoxy)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 490529
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)CCOc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C20H31N3O3/c1-15-5-8-18(19(11-15)25-4)26-10-9-22-12-16-6-7-17(22)14-23(13-16)20(24)21(2)3/h5,8,11,16-17H,6-7,9-10,12-14H2,1-4H3/t16-,17-/m1/s1
• InChIKey: PBIHXVUAOBLFRZ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(2-methoxy-4-methylphenoxy)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[2-(2-methoxy-4-methylphenoxy)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[2-(2-methoxy-4-methylphenoxy)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36715874
• LogD (pH = 7.4): 1.372144
• Log P: 1.9478759
• 摩尔折射率: 102.6575 cm^3
• 极化性: 39.802586 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 2.99
• LOG S: -4.39
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5