(1R,5R)-6-[4-(benzyloxy)butanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 439791
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCCOCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CCCOCc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-22(2)21(26)23-13-18-10-11-19(15-23)24(14-18)20(25)9-6-12-27-16-17-7-4-3-5-8-17/h3-5,7-8,18-19H,6,9-16H2,1-2H3/t18-,19+/m0/s1
• InChIKey: AYPIIZDPHWOECA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[4-(benzyloxy)butanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[4-(benzyloxy)butanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[4-(benzyloxy)butanoyl]-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): 1.2509952
• LogD (pH = 7.4): 1.250996
• Log P: 1.250996
• 摩尔折射率: 105.3925 cm^3
• 极化性: 40.740135 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.11
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6