9-[(4-methoxy-2-methylphenyl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 507027
• 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)CCN(Cc1c(cc(cc1)OC)C)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2ccc(cc2C)OC)CCC1=O
• InChI: InChI=1S/C22H34N2O3/c1-18-15-20(27-3)6-5-19(18)16-23-12-9-22(10-13-23)8-7-21(25)24(17-22)11-4-14-26-2/h5-6,15H,4,7-14,16-17H2,1-3H3
• InChIKey: NDPBQEMCKQSYBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methoxy-2-methylphenyl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-methoxy-2-methylphenyl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-methoxy-2-methylbenzyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0392385
• LogD (pH = 7.4): 0.5482841
• Log P: 2.1679204
• 摩尔折射率: 109.1761 cm^3
• 极化性: 42.35807 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.55
• LOG S: -4.11
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7