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

• ChemBase编号: 689369
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCc1c(ncs1)C)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCc1scnc1C)C(=O)O
• InChI: InChI=1S/C17H23N3O3S/c1-3-6-19-7-13-8-20(10-17(13,9-19)16(22)23)15(21)5-4-14-12(2)18-11-24-14/h3,11,13H,1,4-10H2,2H3,(H,22,23)/t13-,17-/m1/s1
• InChIKey: GRXNCGHVUZZRRJ-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.609037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1258461
• LogD (pH = 7.4): -2.1296678
• Log P: -2.1230528
• 摩尔折射率: 92.1525 cm^3
• 极化性: 35.406452 Å^3
• 极化表面积: 73.74 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: 1.26
• LOG S: -2.82
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6