2-(2,3-dihydro-1H-indene-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 614353
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)c2cc3c(cc2)CCC3)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H26N2O3/c23-12-11-21-9-2-7-20(19(21)25)8-10-22(14-20)18(24)17-6-5-15-3-1-4-16(15)13-17/h5-6,13,23H,1-4,7-12,14H2
• InChIKey: HLINQEMRLJHZKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-indene-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2,3-dihydro-1H-indene-5-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2,3-dihydro-1H-inden-5-ylcarbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5407304
• LogD (pH = 7.4): 1.5407308
• Log P: 1.5407308
• 摩尔折射率: 96.7162 cm^3
• 极化性: 36.59778 Å^3
• 极化表面积: 60.85 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: 1.0
• LOG S: -2.55
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3