2-{[(3aR,6aR)-2-cyclopentyl-octahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 371418
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
• InChI: InChI=1S/C17H25N5O2S/c23-14(21-16-19-5-6-25-16)8-20-15(24)17-10-18-7-12(17)9-22(11-17)13-3-1-2-4-13/h5-6,12-13,18H,1-4,7-11H2,(H,20,24)(H,19,21,23)/t12-,17-/m1/s1
• InChIKey: PTFUMEKLKJBUNZ-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3aR,6aR)-2-cyclopentyl-octahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-{[(3aR,6aR)-2-cyclopentyl-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide
• 别名: (3aR*,6aR*)-2-cyclopentyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.576402
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.3641076
• LogD (pH = 7.4): -4.718728
• Log P: -1.1079273
• 摩尔折射率: 96.5387 cm^3
• 极化性: 37.21998 Å^3

Provided by Chembridge

• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 2.07
• LOG S: -3.62