N-[(3S,4S)-4-ethoxypyrrolidin-3-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 637685
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(cc(oc1CC)C(=O)N[C@@H]1[C@H](CNC1)OCC)CN1CCCC1
• Canonical SMILES: CCO[C@H]1CNC[C@@H]1NC(=O)c1cc(c(o1)CC)CN1CCCC1
• InChI: InChI=1S/C18H29N3O3/c1-3-15-13(12-21-7-5-6-8-21)9-16(24-15)18(22)20-14-10-19-11-17(14)23-4-2/h9,14,17,19H,3-8,10-12H2,1-2H3,(H,20,22)/t14-,17-/m0/s1
• InChIKey: XVZCVFJLACRADN-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-ethoxypyrrolidin-3-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-ethoxypyrrolidin-3-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-[(3S*,4S*)-4-ethoxypyrrolidin-3-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.310535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6969233
• LogD (pH = 7.4): -1.8979703
• Log P: 1.070525
• 摩尔折射率: 94.0693 cm^3
• 极化性: 36.191772 Å^3
• 极化表面积: 66.74 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: 2
• Log P: 2.15
• LOG S: -3.48
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 7