2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 598958
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H26N2O4/c22-9-8-21-6-1-4-19(18(21)23)5-7-20(14-19)13-15-2-3-16-17(12-15)25-11-10-24-16/h2-3,12,22H,1,4-11,13-14H2
• InChIKey: JFNQGRNAEYJMHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5402353
• LogD (pH = 7.4): -0.9757153
• Log P: 0.6895821
• 摩尔折射率: 94.4633 cm^3
• 极化性: 36.80299 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.5
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4