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

• ChemBase编号: 786637
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)CC1CCN(CC1)C)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)CC1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C17H27N3O3/c1-3-6-20-12-17(16(22)23)11-19(10-14(17)15(20)21)9-13-4-7-18(2)8-5-13/h3,13-14H,1,4-12H2,2H3,(H,22,23)/t14-,17-/m0/s1
• InChIKey: PTOBYAKNYFGKPD-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[(1-methylpiperidin-4-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-[(1-methylpiperidin-4-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-[(1-methylpiperidin-4-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.364653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.7963343
• LogD (pH = 7.4): -4.108698
• Log P: -2.8020678
• 摩尔折射率: 88.7627 cm^3
• 极化性: 34.40119 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 1.42
• LOG S: -2.76
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5