3,3-dimethyl-1-[(3S,4R)-1-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 795450
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)c1cnc2n(c1=O)ccs2)C
• InChI: InChI=1S/C17H23N5O3S/c1-10(2)12-8-21(9-13(12)19-16(25)20(3)4)14(23)11-7-18-17-22(15(11)24)5-6-26-17/h5-7,10,12-13H,8-9H2,1-4H3,(H,19,25)/t12-,13+/m0/s1
• InChIKey: SRFHMYAOJBINMO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-1-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)carbonyl]pyrrolidin-3-yl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.94449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40964866
• LogD (pH = 7.4): 0.40964895
• Log P: 0.40964895
• 摩尔折射率: 99.5015 cm^3
• 极化性: 38.02 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.35
• 极化表面积: 87.02 Å^2
• 可自由旋转的化学键: 3