3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)pyrrolidin-3-yl]urea

• ChemBase编号: 625258
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: N1(C(=O)Cc2n3c(=NCCC3)sc2)C[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)Cc1csc2=NCCCn12)C
• InChI: InChI=1S/C18H29N5O2S/c1-12(2)14-9-22(10-15(14)20-17(25)21(3)4)16(24)8-13-11-26-18-19-6-5-7-23(13)18/h11-12,14-15H,5-10H2,1-4H3,(H,20,25)/t14-,15+/m0/s1
• InChIKey: LUCKFELTLGZQGO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-[(3S*,4R*)-1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.100418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3092641
• LogD (pH = 7.4): -0.14398192
• Log P: -0.05462259
• 摩尔折射率: 105.5428 cm^3
• 极化性: 39.98731 Å^3
• 极化表面积: 68.25 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: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.06
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 4