3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)urea

• ChemBase编号: 600151
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OC)Nc1ccc(SCCc2ncccc2)cc1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(cc1)SCCc1ccccn1)C
• InChI: InChI=1S/C20H26N4O2S/c1-24-13-18(19(14-24)26-2)23-20(25)22-16-6-8-17(9-7-16)27-12-10-15-5-3-4-11-21-15/h3-9,11,18-19H,10,12-14H2,1-2H3,(H2,22,23,25)/t18-,19-/m0/s1
• InChIKey: AQRICZYSBPTFTR-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)urea
• IUPAC传统名: 3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)urea
• 别名: N-[(3S*,4S*)-4-methoxy-1-methylpyrrolidin-3-yl]-N'-{4-[(2-pyridin-2-ylethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.56994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07764582
• LogD (pH = 7.4): 1.8920295
• Log P: 2.3704894
• 摩尔折射率: 110.3694 cm^3
• 极化性: 42.3847 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.29
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7