(1R,5R)-6-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 532898
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C21H27N3O4/c1-13-17-8-7-16(27-4)9-18(17)28-19(13)20(25)24-11-14-5-6-15(24)12-23(10-14)21(26)22(2)3/h7-9,14-15H,5-6,10-12H2,1-4H3/t14-,15+/m0/s1
• InChIKey: APXPOHUZOPMAHJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-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): 1.4640191
• LogD (pH = 7.4): 1.4640195
• Log P: 1.4640195
• 摩尔折射率: 105.7656 cm^3
• 极化性: 41.139355 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.2
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 2