1-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 735069
• 分子式: C16H27N7O
• 平均质量: 333.43188
• 单一同位素质量: 333.22770852
• SMILES: [C@@]12(C(=O)N3CCN(CCn4ncnc4)CC3)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C16H27N7O/c1-20-9-14-8-17-10-16(14,11-20)15(24)22-5-2-21(3-6-22)4-7-23-13-18-12-19-23/h12-14,17H,2-11H2,1H3/t14-,16-/m1/s1
• InChIKey: VVZMNCKTHKGWND-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: (3aR*,6aR*)-2-methyl-3a-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}carbonyl)octahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -8.429504
• LogD (pH = 7.4): -5.487931
• Log P: -1.905421
• 摩尔折射率: 104.1952 cm^3
• 极化性: 35.575615 Å^3
• 极化表面积: 69.53 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: 6
• 质子供体: 1
• Log P: -1.06
• LOG S: -2.04
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 4