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

• ChemBase编号: 721633
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cc(cc1)OC)C)CC2)CC1CC1
• Canonical SMILES: COc1ccc(c(c1)C)CN1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C22H32N2O2/c1-17-13-20(26-2)6-5-19(17)15-23-11-9-22(10-12-23)8-7-21(25)24(16-22)14-18-3-4-18/h5-6,13,18H,3-4,7-12,14-16H2,1-2H3
• InChIKey: YPVIFRGSGFMKRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.27164564
• LogD (pH = 7.4): 1.3158771
• Log P: 2.9355133
• 摩尔折射率: 105.2092 cm^3
• 极化性: 40.9412 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.55
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5