N-[(1R,3R)-3-aminocyclopentyl]-4-[(diethylamino)methyl]-5-ethylfuran-2-carboxamide

• ChemBase编号: 761273
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(cc(oc1CC)C(=O)N[C@H]1C[C@H](N)CC1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N[C@@H]1CC[C@H](C1)N)CC
• InChI: InChI=1S/C17H29N3O2/c1-4-15-12(11-20(5-2)6-3)9-16(22-15)17(21)19-14-8-7-13(18)10-14/h9,13-14H,4-8,10-11,18H2,1-3H3,(H,19,21)/t13-,14-/m1/s1
• InChIKey: XDEYUDBFVVYNPF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-4-[(diethylamino)methyl]-5-ethylfuran-2-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-4-[(diethylamino)methyl]-5-ethylfuran-2-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-4-[(diethylamino)methyl]-5-ethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.363968
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.3837633
• LogD (pH = 7.4): -2.0604863
• Log P: 1.2732128
• 摩尔折射率: 89.8342 cm^3
• 极化性: 34.373493 Å^3
• 极化表面积: 71.5 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: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.93
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 7