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

• ChemBase编号: 518009
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: [C@@]12(C(=O)N3CCN(c4c(cncc4)C)CC3)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H27N5O/c1-14-9-19-4-3-16(14)22-5-7-23(8-6-22)17(24)18-12-20-10-15(18)11-21(2)13-18/h3-4,9,15,20H,5-8,10-13H2,1-2H3/t15-,18-/m1/s1
• InChIKey: IASKGXKSZUSNDG-CRAIPNDOSA-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-(3-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(3-methylpyridin-4-yl)piperazine
• 别名: (3aR*,6aR*)-2-methyl-3a-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]carbonyl}octahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.805627
• LogD (pH = 7.4): -4.7241178
• Log P: -0.26161307
• 摩尔折射率: 95.4115 cm^3
• 极化性: 36.504066 Å^3
• 极化表面积: 51.71 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.66
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 2