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

• ChemBase编号: 681772
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCN1CCC2(CC1)CC(=O)N(C2)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H26N2O3/c1-23-16-4-2-3-15(11-16)13-20-14-18(12-17(20)22)5-7-19(8-6-18)9-10-21/h2-4,11,21H,5-10,12-14H2,1H3
• InChIKey: UQJNKGMNXCUQRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.547744
• LogD (pH = 7.4): -0.8555522
• Log P: 0.506844
• 摩尔折射率: 89.9173 cm^3
• 极化性: 34.99742 Å^3
• 极化表面积: 53.01 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: 1.59
• LOG S: -2.88
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5