2-(3-hydroxypropyl)-9-(2-{methyl[(4-methylphenyl)methyl]amino}acetyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 529964
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN(Cc1ccc(cc1)C)C)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)CN(Cc2ccc(cc2)C)C)CCC1=O
• InChI: InChI=1S/C23H35N3O3/c1-19-4-6-20(7-5-19)16-24(2)17-22(29)25-13-10-23(11-14-25)9-8-21(28)26(18-23)12-3-15-27/h4-7,27H,3,8-18H2,1-2H3
• InChIKey: VCKPCOIOQHMNDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-(2-{methyl[(4-methylphenyl)methyl]amino}acetyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-(2-{methyl[(4-methylphenyl)methyl]amino}acetyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-[N-methyl-N-(4-methylbenzyl)glycyl]-2,9-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): -1.1102477
• LogD (pH = 7.4): 0.4913644
• Log P: 0.80085784
• 摩尔折射率: 115.6619 cm^3
• 极化性: 44.66077 Å^3
• 极化表面积: 64.09 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: 2.05
• LOG S: -3.88
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7