N-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}pyrrolidine-1-sulfonamide

• ChemBase编号: 411560
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: S(=O)(=O)(N1CCCC1)NCC1CN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=S(=O)(N1CCCC1)NCC1CCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H27N3O2S/c22-24(23,21-8-3-4-9-21)19-13-15-7-10-20(14-15)18-11-16-5-1-2-6-17(16)12-18/h1-2,5-6,15,18-19H,3-4,7-14H2
• InChIKey: XFVROJTZCQQMPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}pyrrolidine-1-sulfonamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}pyrrolidine-1-sulfonamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}pyrrolidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.049318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9153174
• LogD (pH = 7.4): -0.31899688
• Log P: 1.2827066
• 摩尔折射率: 96.9894 cm^3
• 极化性: 38.446407 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.23
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3