2-{4-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 791670
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: [C@@]12(C(=O)N3CCN(c4c(C#N)cccn4)CC3)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)[C@]12CNC[C@@H]2CN(C1)C
• InChI: InChI=1S/C18H24N6O/c1-22-11-15-10-20-12-18(15,13-22)17(25)24-7-5-23(6-8-24)16-14(9-19)3-2-4-21-16/h2-4,15,20H,5-8,10-13H2,1H3/t15-,18-/m1/s1
• InChIKey: LRPGIDSQBUOQQA-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.884928
• LogD (pH = 7.4): -3.8641615
• Log P: -0.32448074
• 摩尔折射率: 96.4054 cm^3
• 极化性: 36.5837 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.26
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 2