1-[(3S,4R)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 615219
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H28N4O2S/c1-10(2)13-8-21(9-14(13)19-17(23)20(5)6)16(22)7-15-11(3)18-12(4)24-15/h10,13-14H,7-9H2,1-6H3,(H,19,23)/t13-,14+/m0/s1
• InChIKey: DDLIGRIEEQWUAA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.068278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58997303
• LogD (pH = 7.4): 0.59182954
• Log P: 0.5918533
• 摩尔折射率: 95.0022 cm^3
• 极化性: 36.586754 Å^3
• 极化表面积: 65.54 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: 1.84
• LOG S: -3.34
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4