5-{2-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 511531
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC2([C@](C[C@H]2O)(OC)C)CC1
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)Cc1cnc([nH]c1=O)C)O
• InChI: InChI=1S/C17H25N3O4/c1-11-18-10-12(15(23)19-11)8-14(22)20-6-4-17(5-7-20)13(21)9-16(17,2)24-3/h10,13,21H,4-9H2,1-3H3,(H,18,19,23)/t13-,16+/m1/s1
• InChIKey: CYVYAQHTDVGSNE-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[(1S*,3R*)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]non-7-yl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.235145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5413246
• LogD (pH = 7.4): -1.546814
• Log P: -1.5412349
• 摩尔折射率: 87.9301 cm^3
• 极化性: 34.133617 Å^3
• 极化表面积: 91.23 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: 5
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.63
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 3