2-[(1S,5R)-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 560308
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2C[C@H]3CC[C@@H]2CN(C3)CC(=O)N(C)C)cc2c1OCO2
• InChI: InChI=1S/C20H29N3O4/c1-21(2)19(24)12-22-8-14-4-5-16(11-22)23(9-14)10-15-6-17(25-3)20-18(7-15)26-13-27-20/h6-7,14,16H,4-5,8-13H2,1-3H3/t14-,16+/m0/s1
• InChIKey: AQKMTBBFWVMOTM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9067606
• LogD (pH = 7.4): -0.11756651
• Log P: 0.9158033
• 摩尔折射率: 102.4025 cm^3
• 极化性: 40.223606 Å^3
• 极化表面积: 54.48 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: 6
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.18
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 5