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

• ChemBase编号: 599246
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCc1c(onc1C)C)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCc1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C18H25N3O4/c1-4-7-20-8-14-9-21(11-18(14,10-20)17(23)24)16(22)6-5-15-12(2)19-25-13(15)3/h4,14H,1,5-11H2,2-3H3,(H,23,24)/t14-,18-/m1/s1
• InChIKey: FBAFTGYAENYSSQ-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[3-(dimethyl-1,2-oxazol-4-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-(3,5-dimethyl-4-isoxazolyl)propanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3702722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3519106
• LogD (pH = 7.4): -2.3574536
• Log P: -2.3503072
• 摩尔折射率: 93.5977 cm^3
• 极化性: 35.383255 Å^3
• 极化表面积: 86.88 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: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.9
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6