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

• ChemBase编号: 773124
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: N1(C(=O)c2cc(sc2)CC)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CCc1scc(c1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H27N3O2S/c1-6-13-7-12(10-23-13)16(21)20-8-14(11(2)3)15(9-20)18-17(22)19(4)5/h7,10-11,14-15H,6,8-9H2,1-5H3,(H,18,22)/t14-,15+/m0/s1
• InChIKey: WTCHLCOAHKDNNL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.88
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 2.6

JChem

• 摩尔折射率: 93.6122 cm^3
• 极化性: 35.485172 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.077055
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.436892
• LogD (pH = 7.4): 2.4368923
• Log P: 2.4368923