3-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonane-7-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 353659
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCC2([C@](C[C@H]2O)(OC)C)CC1
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)c1cc2CCCc2[nH]c1=O)O
• InChI: InChI=1S/C19H26N2O4/c1-18(25-2)11-15(22)19(18)6-8-21(9-7-19)17(24)13-10-12-4-3-5-14(12)20-16(13)23/h10,15,22H,3-9,11H2,1-2H3,(H,20,23)/t15-,18+/m1/s1
• InChIKey: OKRILLBHMXQIMW-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonane-7-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonane-7-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-{[(1S*,3R*)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]non-7-yl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 10.963272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44369474
• LogD (pH = 7.4): -0.44379804
• Log P: -0.44369286
• 摩尔折射率: 94.8994 cm^3
• 极化性: 36.090607 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.94
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 2