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

• ChemBase编号: 341774
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C17H26N4O3/c1-19(2)17(23)21-9-12-4-5-14(11-21)20(8-12)10-13-6-15(22)16(24-3)7-18-13/h6-7,12,14H,4-5,8-11H2,1-3H3,(H,18,22)/t12-,14-/m1/s1
• InChIKey: BOWXGOYMKXNUAL-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.418163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6251687
• LogD (pH = 7.4): 0.04632842
• Log P: 0.07511213
• 摩尔折射率: 90.9785 cm^3
• 极化性: 35.24539 Å^3
• 极化表面积: 69.14 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: 5
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.09
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 3