2-(2-hydroxyethyl)-8-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 633483
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(ccc1OC)C(C)C)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2cc(ccc2OC)C(C)C)CCC1=O
• InChI: InChI=1S/C22H34N2O3/c1-17(2)18-5-6-20(27-3)19(13-18)14-23-10-4-8-22(15-23)9-7-21(26)24(16-22)11-12-25/h5-6,13,17,25H,4,7-12,14-16H2,1-3H3
• InChIKey: XRWKOXIVJGASAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[(5-isopropyl-2-methoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-(5-isopropyl-2-methoxybenzyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5098068
• LogD (pH = 7.4): 1.2440938
• Log P: 2.3523293
• 摩尔折射率: 108.5551 cm^3
• 极化性: 42.28289 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.25
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6