8-(4-hydroxybutyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 853924
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CCCCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCCCN1CCC2(CC1)CC(=O)N(C2)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H30N2O3/c1-25-18-6-4-5-17(13-18)15-22-16-20(14-19(22)24)7-10-21(11-8-20)9-2-3-12-23/h4-6,13,23H,2-3,7-12,14-16H2,1H3
• InChIKey: XFGIHOVKWHFBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-hydroxybutyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(4-hydroxybutyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(4-hydroxybutyl)-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 15.972566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2135696
• LogD (pH = 7.4): -0.737513
• Log P: 1.0841664
• 摩尔折射率: 99.4273 cm^3
• 极化性: 38.678833 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.22
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7