(1R,5R)-6-[4-(furan-2-yl)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 737912
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2ccc(c3occc3)cc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)c1ccco1)N(C)C
• InChI: InChI=1S/C21H25N3O3/c1-22(2)21(26)23-12-15-5-10-18(14-23)24(13-15)20(25)17-8-6-16(7-9-17)19-4-3-11-27-19/h3-4,6-9,11,15,18H,5,10,12-14H2,1-2H3/t15-,18+/m0/s1
• InChIKey: YIUSSGJVJDWVDT-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7366163
• LogD (pH = 7.4): 1.7366168
• Log P: 1.736617
• 摩尔折射率: 103.0697 cm^3
• 极化性: 40.27647 Å^3
• 极化表面积: 57.0 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: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.55
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 2