1-{3-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 487124
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)CCn1c(=O)cccc1C)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)CCn1c(C)cccc1=O)O
• InChI: InChI=1S/C19H28N2O4/c1-14-5-4-6-17(24)21(14)10-7-16(23)20-11-8-19(9-12-20)15(22)13-18(19,2)25-3/h4-6,15,22H,7-13H2,1-3H3/t15-,18+/m1/s1
• InChIKey: WZKFEGSRWVJOFT-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[(1S*,3R*)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]non-7-yl]-3-oxopropyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 14.664699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39442173
• LogD (pH = 7.4): -0.39442164
• Log P: -0.3944216
• 摩尔折射率: 97.502 cm^3
• 极化性: 36.809807 Å^3
• 极化表面积: 70.08 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: 0.53
• LOG S: -2.19
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 4