1-ethyl-4-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonane-7-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 440132
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)c1cc(=O)n(cc1)CC)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)c1ccn(c(=O)c1)CC)O
• InChI: InChI=1S/C18H26N2O4/c1-4-19-8-5-13(11-15(19)22)16(23)20-9-6-18(7-10-20)14(21)12-17(18,2)24-3/h5,8,11,14,21H,4,6-7,9-10,12H2,1-3H3/t14-,17+/m1/s1
• InChIKey: PELIQEUZIOQVMB-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonane-7-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonane-7-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4-{[(1S*,3R*)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]non-7-yl]carbonyl}-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): -0.5196296
• LogD (pH = 7.4): -0.5196286
• Log P: -0.5196285
• 摩尔折射率: 91.6467 cm^3
• 极化性: 34.974834 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.71
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 3