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

• ChemBase编号: 511860
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCn1c(=O)cccc1C)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCn1c(C)cccc1=O)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-3-8-20-10-15-11-21(13-19(15,12-20)18(25)26)16(23)7-9-22-14(2)5-4-6-17(22)24/h3-6,15H,1,7-13H2,2H3,(H,25,26)/t15-,19-/m1/s1
• InChIKey: BUBYPDYTHJPICD-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-allyl-5-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1642692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9450994
• LogD (pH = 7.4): -2.9516482
• Log P: -2.944193
• 摩尔折射率: 99.993 cm^3
• 极化性: 37.303318 Å^3
• 极化表面积: 81.16 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: 0.85
• LOG S: -2.55
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 6