N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 856503
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C18H26N2O3/c21-18(19-17-5-4-13-2-1-3-16(13)17)14-10-15(23-12-14)11-20-6-8-22-9-7-20/h10,12-13,16-17H,1-9,11H2,(H,19,21)/t13-,16-,17-/m0/s1
• InChIKey: ULBRHIWWJPTAEZ-JQFCIGGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4872285
• LogD (pH = 7.4): 1.8120348
• Log P: 1.8182417
• 摩尔折射率: 88.2734 cm^3
• 极化性: 34.01311 Å^3
• 极化表面积: 54.71 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: 1.66
• LOG S: -2.94
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4