(1R,5R)-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 617846
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3cc4c(c(c3)OC)OCO4)C[C@H](C1)CC2
• Canonical SMILES: COc1cc(CN2C[C@H]3CC[C@@H]2CN(C3)C(=O)N(C)C)cc2c1OCO2
• InChI: InChI=1S/C19H27N3O4/c1-20(2)19(23)22-9-13-4-5-15(11-22)21(8-13)10-14-6-16(24-3)18-17(7-14)25-12-26-18/h6-7,13,15H,4-5,8-12H2,1-3H3/t13-,15-/m1/s1
• InChIKey: WEISJGGWDQYHSJ-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.72383535
• LogD (pH = 7.4): 0.85386825
• Log P: 1.1381115
• 摩尔折射率: 97.4436 cm^3
• 极化性: 38.00475 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.88
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 3