N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 536884
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C19H29N3O2/c1-21-9-11-22(12-10-21)13-15-6-8-18(24-15)19(23)20-17-7-5-14-3-2-4-16(14)17/h6,8,14,16-17H,2-5,7,9-13H2,1H3,(H,20,23)/t14-,16-,17-/m0/s1
• InChIKey: KBADBXZVWCEWGY-XIRDDKMYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• 别名: 5-[(4-methylpiperazin-1-yl)methyl]-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.023997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39103395
• LogD (pH = 7.4): 1.3183117
• Log P: 1.8038628
• 摩尔折射率: 95.1265 cm^3
• 极化性: 36.677906 Å^3
• 极化表面积: 48.72 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.73
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 4