1-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

• ChemBase编号: 577074
• 分子式: C14H19F3N6OS
• 平均质量: 376.4004696
• 单一同位素质量: 376.12931492
• SMILES: c1(sc(nn1)N1CCN(C(=O)[C@@]23[C@@H](CNC2)CNC3)CC1)C(F)(F)F
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)N1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C14H19F3N6OS/c15-14(16,17)10-20-21-12(25-10)23-3-1-22(2-4-23)11(24)13-7-18-5-9(13)6-19-8-13/h9,18-19H,1-8H2/t9-,13-
• InChIKey: QNLMTBXYWYHSDF-GMZHKTEUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• IUPAC传统名: 1-[(3ar,6ar)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• 别名: cis-3a-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}carbonyl)octahydropyrrolo[3,4-c]pyrrole

理论计算性质

Provided by Chembridge

• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.18

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.2899003
• LogD (pH = 7.4): -4.4520345
• Log P: -0.22572052
• 摩尔折射率: 87.4879 cm^3
• 极化性: 32.096516 Å^3
• 极化表面积: 73.39 Å^2