(3aR,6aR)-2-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 673759
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: [C@]12([C@@H](CN(C1)Cc1n(cc(c1)C(=O)C)C)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)Cc1cc(cn1C)C(=O)C)C(=O)O
• InChI: InChI=1S/C18H25N3O3/c1-4-5-20-8-15-9-21(12-18(15,11-20)17(23)24)10-16-6-14(13(2)22)7-19(16)3/h4,6-7,15H,1,5,8-12H2,2-3H3,(H,23,24)/t15-,18-/m1/s1
• InChIKey: JPKARKRKPRMGAT-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-5-allylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5764103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.039192
• LogD (pH = 7.4): -2.0973458
• Log P: -2.0817573
• 摩尔折射率: 93.3688 cm^3
• 极化性: 35.662823 Å^3
• 极化表面积: 65.78 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: 0.87
• LOG S: -4.43
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 6