(3aR,6aS)-2-methyl-5-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 764633
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1sc(cc1)CN1CCCC1)C
• Canonical SMILES: CN1C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C17H23N3O2S/c1-18-16(21)14-10-20(11-15(14)17(18)22)9-13-5-4-12(23-13)8-19-6-2-3-7-19/h4-5,14-15H,2-3,6-11H2,1H3/t14-,15+
• InChIKey: NQUSATXAIJRXOO-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-2-methyl-5-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-2-methyl-5-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-2-methyl-5-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 18.256472
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.858759
• LogD (pH = 7.4): -1.5970069
• Log P: 1.0989465
• 摩尔折射率: 90.7123 cm^3
• 极化性: 35.08362 Å^3
• 极化表面积: 43.86 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: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4