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

• ChemBase编号: 414550
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cnc2n(c1=O)ccs2)C
• InChI: InChI=1S/C17H24N4O4S/c1-19(3-5-25-2)8-12-9-20(10-13(12)11-22)15(23)14-7-18-17-21(16(14)24)4-6-26-17/h4,6-7,12-13,22H,3,5,8-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: CJUOVVHSMHCHKR-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.0460896
• LogD (pH = 7.4): -2.4245665
• Log P: -0.8778632
• 摩尔折射率: 100.4195 cm^3
• 极化性: 38.510143 Å^3
• 极化表面积: 85.68 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: 1
• Log P: -3.99
• LOG S: 0.12
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7