(3aS,6aS)-2-(dimethylcarbamoyl)-5-[(5-propylfuran-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 719381
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1oc(cc1)CCC)C(=O)O
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C18H27N3O4/c1-4-5-14-6-7-15(25-14)10-20-8-13-9-21(17(24)19(2)3)12-18(13,11-20)16(22)23/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,23)/t13-,18-/m0/s1
• InChIKey: UCKRSDWDUXGGLV-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -1.991868
• LogD (pH = 7.4): -1.9976792
• Log P: -1.9889058
• 摩尔折射率: 93.6772 cm^3
• 极化性: 35.876537 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.6243181
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.24
• LOG S: -3.66
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1