(3aS,6aS)-2-cyclohexyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 857128
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1c(ncs1)C)C(=O)O
• Canonical SMILES: Cc1ncsc1CN1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C18H27N3O2S/c1-13-16(24-12-19-13)9-20-7-14-8-21(15-5-3-2-4-6-15)11-18(14,10-20)17(22)23/h12,14-15H,2-11H2,1H3,(H,22,23)/t14-,18-/m0/s1
• InChIKey: MIKPWSCMJLTSIG-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclohexyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclohexyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-cyclohexyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0975547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.851669
• LogD (pH = 7.4): -1.2047502
• Log P: -0.84224385
• 摩尔折射率: 94.8685 cm^3
• 极化性: 37.038002 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -5.88
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4