2-(cyclopropylmethyl)-9-[(3,5-dimethoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 743524
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(cc(c1)OC)OC)CC2)CC1CC1
• Canonical SMILES: COc1cc(CN2CCC3(CC2)CCC(=O)N(C3)CC2CC2)cc(c1)OC
• InChI: InChI=1S/C22H32N2O3/c1-26-19-11-18(12-20(13-19)27-2)14-23-9-7-22(8-10-23)6-5-21(25)24(16-22)15-17-3-4-17/h11-13,17H,3-10,14-16H2,1-2H3
• InChIKey: RGPLFOQMESQCMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[(3,5-dimethoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[(3,5-dimethoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(3,5-dimethoxybenzyl)-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): -0.5502971
• LogD (pH = 7.4): 1.211612
• Log P: 2.2644207
• 摩尔折射率: 106.6312 cm^3
• 极化性: 41.6896 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.56
• LOG S: -4.1
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6