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

• ChemBase编号: 396553
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(cc(oc1CC)C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C)CC
• InChI: InChI=1S/C20H34N4O2/c1-5-18-15(12-23(6-2)7-3)10-19(26-18)20(25)21-16-11-17-14-22(4)8-9-24(17)13-16/h10,16-17H,5-9,11-14H2,1-4H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: SDHNOGNBKAFVIW-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]-4-[(diethylamino)methyl]-5-ethylfuran-2-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-4-[(diethylamino)methyl]-5-ethylfuran-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-5-ethyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.346249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1547527
• LogD (pH = 7.4): -0.63059264
• Log P: 1.3586383
• 摩尔折射率: 106.4436 cm^3
• 极化性: 40.69641 Å^3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.97
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 7