6-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 515764
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cnc2n(c1=O)ccs2)C
• InChI: InChI=1S/C16H22N4O4S/c1-18(2-4-21)7-11-8-19(9-12(11)10-22)14(23)13-6-17-16-20(15(13)24)3-5-25-16/h3,5-6,11-12,21-22H,2,4,7-10H2,1H3/t11-,12-/m1/s1
• InChIKey: SWDFCSYIKCHTLC-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-{[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.7205443
• LogD (pH = 7.4): -3.125869
• Log P: -1.5209898
• 摩尔折射率: 95.6683 cm^3
• 极化性: 36.609596 Å^3
• 极化表面积: 96.68 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: 6
• 质子供体: 2
• Log P: -3.55
• LOG S: -0.15
• 极化表面积: 98.38 Å^2
• 可自由旋转的化学键: 6