5-{2-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 514993
• 分子式: C17H28N4O5
• 平均质量: 368.42802
• 单一同位素质量: 368.20597002
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C17H28N4O5/c1-11-14(16(24)19-17(25)18-11)6-15(23)21-8-12(13(9-21)10-22)7-20(2)4-5-26-3/h12-13,22H,4-10H2,1-3H3,(H2,18,19,24,25)/t12-,13-/m1/s1
• InChIKey: MAWUXONDMJPTFK-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl)-2-oxoethyl]-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.979276
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.6538014
• LogD (pH = 7.4): -4.03342
• Log P: -2.8038297
• 摩尔折射率: 96.9418 cm^3
• 极化性: 36.908363 Å^3
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.9
• LOG S: -1.57
• 极化表面积: 118.73 Å^2
• 可自由旋转的化学键: 8