2-(3-hydroxypropyl)-8-[(4-methoxy-2-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 556098
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(cc(cc1)OC)C)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccc(cc2C)OC)CCC1=O
• InChI: InChI=1S/C21H32N2O3/c1-17-13-19(26-2)6-5-18(17)14-22-10-3-8-21(15-22)9-7-20(25)23(16-21)11-4-12-24/h5-6,13,24H,3-4,7-12,14-16H2,1-2H3
• InChIKey: WPPWJKSBHKNQLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-[(4-methoxy-2-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-[(4-methoxy-2-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-(4-methoxy-2-methylbenzyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4624232
• LogD (pH = 7.4): 0.17793877
• Log P: 1.6807013
• 摩尔折射率: 104.2709 cm^3
• 极化性: 40.443447 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: 2.04
• LOG S: -3.57
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6