(3aS,6aS)-2-(dimethylcarbamoyl)-5-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 336012
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1sc(C#CCO)cc1)C(=O)O
• Canonical SMILES: OCC#Cc1ccc(s1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C18H23N3O4S/c1-19(2)17(25)21-9-13-8-20(11-18(13,12-21)16(23)24)10-15-6-5-14(26-15)4-3-7-22/h5-6,13,22H,7-12H2,1-2H3,(H,23,24)/t13-,18-/m0/s1
• InChIKey: ZIXUVWXZGIGOGE-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-{[5-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4862201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.467467
• LogD (pH = 7.4): -2.4729798
• Log P: -2.4653425
• 摩尔折射率: 96.1334 cm^3
• 极化性: 37.304436 Å^3
• 极化表面积: 84.32 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: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -3.1
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 5