4-[(diethylamino)methyl]-5-ethyl-N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 648381
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: c1(cc(oc1CC)C(=O)NC[C@@H]1[C@H](CNC1)CO)CN(CC)CC
• Canonical SMILES: OC[C@H]1CNC[C@@H]1CNC(=O)c1cc(c(o1)CC)CN(CC)CC
• InChI: InChI=1S/C18H31N3O3/c1-4-16-13(11-21(5-2)6-3)7-17(24-16)18(23)20-10-14-8-19-9-15(14)12-22/h7,14-15,19,22H,4-6,8-12H2,1-3H3,(H,20,23)/t14-,15-/m1/s1
• InChIKey: LAUCYUHBFDCKRA-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethyl-N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethyl-N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}furan-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-5-ethyl-N-{[(3R*,4R*)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.2212925
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.720392
• LogD (pH = 7.4): -3.7064834
• Log P: 0.15610315
• 摩尔折射率: 96.7137 cm^3
• 极化性: 36.843372 Å^3
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.62
• LOG S: -2.19
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 9