5-chloro-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: 346537
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)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(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C18H26ClN3O3/c1-11-15(17(23)20-12(2)16(11)19)18(24)22-9-13-4-5-14(10-22)21(8-13)6-7-25-3/h13-14H,4-10H2,1-3H3,(H,20,23)/t13-,14-/m1/s1
• InChIKey: GBUYQQKBXNBAMZ-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.695447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2467182
• LogD (pH = 7.4): -0.4868493
• Log P: 0.39588144
• 摩尔折射率: 99.4675 cm^3
• 极化性: 37.726933 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: 0.34
• LOG S: -3.48
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4