1-[(3S,4R)-1-(5-chlorothiophene-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 526796
• 分子式: C15H22ClN3O2S
• 平均质量: 343.87208
• 单一同位素质量: 343.11212564
• SMILES: N1(C(=O)c2sc(cc2)Cl)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: Clc1ccc(s1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H22ClN3O2S/c1-9(2)10-7-19(8-11(10)17-15(21)18(3)4)14(20)12-5-6-13(16)22-12/h5-6,9-11H,7-8H2,1-4H3,(H,17,21)/t10-,11+/m0/s1
• InChIKey: DJPHCJIQDWOQGS-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-(5-chlorothiophene-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-(5-chlorothiophene-2-carbonyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[(5-chloro-2-thienyl)carbonyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylurea

理论计算性质

JChem

• 摩尔折射率: 87.7807 cm^3
• 极化性: 33.87964 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.043738
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2489426
• LogD (pH = 7.4): 2.2489429
• Log P: 2.2489429

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.97