(3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(4H-1,2,4-triazol-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 758378
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: [C@@]12([C@H](CN(C1)CC1CCC1)CN(C2)CCn1cnnc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)CC1CCC1)CCn1cnnc1
• InChI: InChI=1S/C16H25N5O2/c22-15(23)16-9-19(4-5-20-11-17-18-12-20)7-14(16)8-21(10-16)6-13-2-1-3-13/h11-14H,1-10H2,(H,22,23)/t14-,16-/m0/s1
• InChIKey: GKDIMIGIBCLOLF-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6910803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.348281
• LogD (pH = 7.4): -3.6274374
• Log P: -3.1399932
• 摩尔折射率: 88.3574 cm^3
• 极化性: 33.37516 Å^3
• 极化表面积: 74.49 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: 0.89
• LOG S: -4.36
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6