5-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 602642
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=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)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H26N4O4/c1-18(2)13-6-7-20(9-11(13)5-4-8-21)15(23)12-10-19(3)16(24)17-14(12)22/h10-11,13,21H,4-9H2,1-3H3,(H,17,22,24)/t11-,13+/m1/s1
• InChIKey: DVMOFNZAKSHYAB-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.930783
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.897161
• LogD (pH = 7.4): -3.9321668
• Log P: -2.7172663
• 摩尔折射率: 89.5541 cm^3
• 极化性: 34.345055 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.21
• LOG S: -1.09
• 极化表面积: 98.64 Å^2
• 可自由旋转的化学键: 5