1-{5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-octahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 553327
• 分子式: C19H22N2O2S2
• 平均质量: 374.52018
• 单一同位素质量: 374.11226995
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)C[C@H]2N(Cc3sc(cc3)C)CC[C@H]2C1
• Canonical SMILES: Cc1ccc(s1)CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C19H22N2O2S2/c1-12-3-4-15(24-12)10-20-8-7-14-9-21(11-16(14)20)19(23)18-6-5-17(25-18)13(2)22/h3-6,14,16H,7-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: TZOUSFDWSDHFAJ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-octahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[(3aS,6aS)-1-[(5-methyl-2-thienyl)methyl]hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.686443
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2962257
• LogD (pH = 7.4): 2.8595717
• Log P: 3.130059
• 摩尔折射率: 101.8359 cm^3
• 极化性: 38.577568 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.66
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4