5-{2-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 633937
• 分子式: C17H28N4O4
• 平均质量: 352.42862
• 单一同位素质量: 352.2110554
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)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(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H28N4O4/c1-11-13(16(24)19-17(25)18-11)9-15(23)21-7-6-14(20(2)3)12(10-21)5-4-8-22/h12,14,22H,4-10H2,1-3H3,(H2,18,19,24,25)/t12-,14+/m1/s1
• InChIKey: SSOABURLQHPLSF-OCCSQVGLSA-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}-6-methyl-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}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(3R*,4S*)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.237163
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.9876604
• LogD (pH = 7.4): -4.0252056
• Log P: -2.1295033
• 摩尔折射率: 95.0257 cm^3
• 极化性: 36.175816 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: -0.15
• LOG S: -2.95
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 6