5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 440211
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)c(=O)[nH]c(nc1)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C16H26N4O4/c1-11-17-6-14(15(22)18-11)16(23)20-8-12(13(9-20)10-21)7-19(2)4-5-24-3/h6,12-13,21H,4-5,7-10H2,1-3H3,(H,17,18,22)/t12-,13-/m1/s1
• InChIKey: HUHDMGOXQLEWGL-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-pyrrolidinyl)carbonyl]-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.277445
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.4336796
• LogD (pH = 7.4): -3.8140466
• Log P: -2.7807872
• 摩尔折射率: 89.9539 cm^3
• 极化性: 34.546913 Å^3
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -3.53
• LOG S: 0.04
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 7