N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 665783
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: S(=O)(=O)(NCC1CN(Cc2occc2)CC1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H22N2O3S/c20-23(21,14-15-5-2-1-3-6-15)18-11-16-8-9-19(12-16)13-17-7-4-10-22-17/h1-7,10,16,18H,8-9,11-14H2
• InChIKey: HPSPRZRCWHRBOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.606404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8538296
• LogD (pH = 7.4): 0.8789385
• Log P: 1.4342036
• 摩尔折射率: 90.2728 cm^3
• 极化性: 35.783665 Å^3
• 极化表面积: 62.55 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.21
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6