(1R,5R)-6-[6-(methoxymethyl)pyridine-2-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 677107
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)c2nc(COC)ccc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COCc1cccc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H26N4O3/c1-20(2)18(24)21-9-13-7-8-15(11-21)22(10-13)17(23)16-6-4-5-14(19-16)12-25-3/h4-6,13,15H,7-12H2,1-3H3/t13-,15+/m0/s1
• InChIKey: BTDWWKKYJQLBIU-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[6-(methoxymethyl)pyridine-2-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[6-(methoxymethyl)pyridine-2-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-{[6-(methoxymethyl)pyridin-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15457022
• LogD (pH = 7.4): 0.15457141
• Log P: 0.15457143
• 摩尔折射率: 94.0586 cm^3
• 极化性: 35.980537 Å^3
• 极化表面积: 65.98 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: -0.14
• LOG S: -2.92
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3