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

• ChemBase编号: 823943
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CNC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)NCC1CCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H25N3O/c1-2-18-17(21)19-11-13-7-8-20(12-13)16-9-14-5-3-4-6-15(14)10-16/h3-6,13,16H,2,7-12H2,1H3,(H2,18,19,21)
• InChIKey: NCKSJFCKOOQPLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.376003
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.7729334
• LogD (pH = 7.4): -0.57610977
• Log P: 1.637511
• 摩尔折射率: 85.6013 cm^3
• 极化性: 32.843475 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.19
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4