(3aS,6aS)-5-[(5-ethylpyridin-2-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 853022
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1ncc(cc1)CC)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1ccc(cn1)CC)C(=O)O
• InChI: InChI=1S/C18H23N3O3/c1-3-7-21-12-18(17(23)24)11-20(10-15(18)16(21)22)9-14-6-5-13(4-2)8-19-14/h3,5-6,8,15H,1,4,7,9-12H2,2H3,(H,23,24)/t15-,18-/m0/s1
• InChIKey: MMJFEXJWDQUDBM-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[(5-ethylpyridin-2-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-[(5-ethylpyridin-2-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-[(5-ethylpyridin-2-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1388571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6617215
• LogD (pH = 7.4): -1.7016959
• Log P: -1.6618541
• 摩尔折射率: 90.0693 cm^3
• 极化性: 34.851402 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -1.66
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6