5-{2-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 526540
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H26N4O4/c1-19(2)13-5-6-20(10-11(13)4-3-7-21)14(22)8-12-9-17-16(24)18-15(12)23/h9,11,13,21H,3-8,10H2,1-2H3,(H2,17,18,23,24)/t11-,13+/m1/s1
• InChIKey: ZSBSDSFUUCBUNY-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(3R*,4S*)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.483694
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.1895757
• LogD (pH = 7.4): -4.2268515
• Log P: -2.4863658
• 摩尔折射率: 89.2066 cm^3
• 极化性: 34.345055 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.74
• LOG S: -2.35
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 6