5-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 673490
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)c(=O)[nH]c(nc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C16H24N4O4/c1-11-17-6-14(15(22)18-11)16(23)20-8-12(13(9-20)10-21)7-19-2-4-24-5-3-19/h6,12-13,21H,2-5,7-10H2,1H3,(H,17,18,22)/t12-,13-/m1/s1
• InChIKey: HJVOAWRQVNQORD-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.017188
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.128246
• LogD (pH = 7.4): -2.6595254
• Log P: -2.5422378
• 摩尔折射率: 87.9849 cm^3
• 极化性: 33.832943 Å^3
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -3.1
• LOG S: -0.32
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 4