2-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 514106
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)c2cc3c(OCCC3)cc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C20H26N2O4/c23-11-10-21-8-2-6-20(19(21)25)7-9-22(14-20)18(24)16-4-5-17-15(13-16)3-1-12-26-17/h4-5,13,23H,1-3,6-12,14H2
• InChIKey: DCJGVUOKIDUARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3,4-dihydro-2H-chromen-6-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8598307
• LogD (pH = 7.4): 0.85983115
• Log P: 0.85983115
• 摩尔折射率: 98.2088 cm^3
• 极化性: 37.373096 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.77
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3