N-{[1-(furan-3-ylmethyl)pyrrolidin-3-yl]methyl}-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 405111
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2cocc2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)NCC1CCN(C1)Cc1cocc1
• InChI: InChI=1S/C20H24N2O2/c23-19(20(8-9-20)18-4-2-1-3-5-18)21-12-16-6-10-22(13-16)14-17-7-11-24-15-17/h1-5,7,11,15-16H,6,8-10,12-14H2,(H,21,23)
• InChIKey: RWGAFWVTUMLHCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-3-ylmethyl)pyrrolidin-3-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[1-(furan-3-ylmethyl)pyrrolidin-3-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• 别名: N-{[1-(3-furylmethyl)pyrrolidin-3-yl]methyl}-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.329402
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.21052682
• LogD (pH = 7.4): 1.5502005
• Log P: 2.6121159
• 摩尔折射率: 94.0531 cm^3
• 极化性: 36.474113 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.24
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6