N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 530986
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N12[C@@H](C[C@H](NC(=O)c3oc(cc3)CN3CCC(CC3)C)C1)CN(CC2)C
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C
• InChI: InChI=1S/C20H32N4O2/c1-15-5-7-23(8-6-15)14-18-3-4-19(26-18)20(25)21-16-11-17-13-22(2)9-10-24(17)12-16/h3-4,15-17H,5-14H2,1-2H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: DFSWBXCSDSTJCF-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxamide
• 别名: N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-5-[(4-methylpiperidin-1-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.009452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3194623
• LogD (pH = 7.4): -0.8089707
• Log P: 0.980325
• 摩尔折射率: 103.8408 cm^3
• 极化性: 40.046143 Å^3
• 极化表面积: 51.96 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.29
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 4