3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-[3-(methylsulfanyl)phenyl]urea

• ChemBase编号: 616511
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: N1(C[C@H](NC(=O)Nc2cc(SC)ccc2)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1cccc(c1)SC)C(C)C
• InChI: InChI=1S/C16H25N3O2S/c1-11(2)19-9-14(15(10-19)21-3)18-16(20)17-12-6-5-7-13(8-12)22-4/h5-8,11,14-15H,9-10H2,1-4H3,(H2,17,18,20)/t14-,15-/m0/s1
• InChIKey: IRFRRVGWBVFYNG-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-[3-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1-[3-(methylsulfanyl)phenyl]urea
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-N'-[3-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.307916
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.23306069
• LogD (pH = 7.4): 1.5409608
• Log P: 2.422365
• 摩尔折射率: 92.8547 cm^3
• 极化性: 35.607796 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.48
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5