1-[(3aS,6aS)-1-{[4-(methylsulfanyl)phenyl]methyl}-octahydropyrrolo[2,3-c]pyrrol-5-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 358633
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1(C(=O)CCn2nccc2)C[C@H]2N(Cc3ccc(SC)cc3)CC[C@H]2C1
• Canonical SMILES: CSc1ccc(cc1)CN1CC[C@@H]2[C@H]1CN(C2)C(=O)CCn1cccn1
• InChI: InChI=1S/C20H26N4OS/c1-26-18-5-3-16(4-6-18)13-22-11-7-17-14-23(15-19(17)22)20(25)8-12-24-10-2-9-21-24/h2-6,9-10,17,19H,7-8,11-15H2,1H3/t17-,19+/m0/s1
• InChIKey: HQQVMJLUWUODTH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-1-{[4-(methylsulfanyl)phenyl]methyl}-octahydropyrrolo[2,3-c]pyrrol-5-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-1-{[4-(methylsulfanyl)phenyl]methyl}-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: (3aS,6aS)-1-[4-(methylthio)benzyl]-5-[3-(1H-pyrazol-1-yl)propanoyl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.44627622
• LogD (pH = 7.4): 1.3237988
• Log P: 2.0818388
• 摩尔折射率: 118.003 cm^3
• 极化性: 41.304375 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.58
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6