(3aR,6aR)-2-{[(4-methoxyphenyl)methyl]carbamoyl}-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 674571
• 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)NCc1ccc(cc1)OC)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)NCc1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-3-8-21-10-15-11-22(13-19(15,12-21)17(23)24)18(25)20-9-14-4-6-16(26-2)7-5-14/h3-7,15H,1,8-13H2,2H3,(H,20,25)(H,23,24)/t15-,19-/m1/s1
• InChIKey: XZIFOWNZPOHIBO-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-{[(4-methoxyphenyl)methyl]carbamoyl}-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-{[(4-methoxyphenyl)methyl]carbamoyl}-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-allyl-5-{[(4-methoxybenzyl)amino]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2951558
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8690805
• LogD (pH = 7.4): -1.8756884
• Log P: -1.8677944
• 摩尔折射率: 97.7408 cm^3
• 极化性: 37.649513 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.79
• LOG S: -3.35
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6