(3aS,6aS)-2-pentyl-5-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 444319
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCn1nc(c(c1C)C)C)CN(C2)CCCCC)C(=O)O
• Canonical SMILES: CCCCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)CCn1nc(c(c1C)C)C)C(=O)O
• InChI: InChI=1S/C21H34N4O3/c1-5-6-7-9-23-11-18-12-24(14-21(18,13-23)20(27)28)19(26)8-10-25-17(4)15(2)16(3)22-25/h18H,5-14H2,1-4H3,(H,27,28)/t18-,21-/m0/s1
• InChIKey: JOKMHDXNTUGDED-RXVVDRJESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-pentyl-5-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-pentyl-5-[3-(trimethylpyrazol-1-yl)propanoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-pentyl-5-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8342252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1106329
• LogD (pH = 7.4): -1.1052557
• Log P: -1.1049922
• 摩尔折射率: 120.2876 cm^3
• 极化性: 41.856876 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.92
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 8