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

• ChemBase编号: 420690
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCc3cc4c(OCO4)cc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H27N3O4/c1-21(2)20(25)22-10-15-3-6-16(12-22)23(11-15)19(24)8-5-14-4-7-17-18(9-14)27-13-26-17/h4,7,9,15-16H,3,5-6,8,10-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: UEIFIKXNOBMMGM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[3-(1,3-benzodioxol-5-yl)propanoyl]-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): 1.0771116
• LogD (pH = 7.4): 1.0771124
• Log P: 1.0771124
• 摩尔折射率: 99.9619 cm^3
• 极化性: 38.86275 Å^3
• 极化表面积: 62.32 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.96
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3