5-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 836778
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H25N3O5/c1-11-10-20(5-4-17(11,24)13-2-6-25-7-3-13)14(21)8-12-9-18-16(23)19-15(12)22/h9,11,13,24H,2-8,10H2,1H3,(H2,18,19,22,23)/t11-,17+/m1/s1
• InChIKey: TYJYIAFKMHVABE-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.673484
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5520943
• LogD (pH = 7.4): -1.5543466
• Log P: -1.5520654
• 摩尔折射率: 89.5322 cm^3
• 极化性: 34.66838 Å^3
• 极化表面积: 107.97 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: 3
• Log P: -0.21
• LOG S: -2.89
• 极化表面积: 115.49 Å^2
• 可自由旋转的化学键: 3