3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 437217
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C18H27N3O3/c1-12-8-13(2)19-17(22)16(12)18(23)21-10-14-4-5-15(11-21)20(9-14)6-7-24-3/h8,14-15H,4-7,9-11H2,1-3H3,(H,19,22)/t14-,15-/m1/s1
• InChIKey: ISZGKFCGRWQGPN-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.034991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7561162
• LogD (pH = 7.4): -0.99452096
• Log P: 0.06017871
• 摩尔折射率: 94.7513 cm^3
• 极化性: 35.860207 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.06
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4