2-(3-hydroxypropyl)-8-[(5-methylfuran-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 610801
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1oc(cc1)C)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccc(o2)C)CCC1=O
• InChI: InChI=1S/C18H28N2O3/c1-15-4-5-16(23-15)12-19-9-2-7-18(13-19)8-6-17(22)20(14-18)10-3-11-21/h4-5,21H,2-3,6-14H2,1H3
• InChIKey: WLLYVMBZWAYBJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-[(5-methylfuran-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-[(5-methylfuran-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-[(5-methyl-2-furyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3254187
• LogD (pH = 7.4): -0.58211285
• Log P: 0.58475906
• 摩尔折射率: 90.3071 cm^3
• 极化性: 34.800285 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.64
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5