2-cyclopentyl-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 640059
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(CC1)C1CCCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)C1CCCC1
• InChI: InChI=1S/C22H32N2O3/c1-26-19-10-5-7-17(20(19)27-2)15-23-13-6-11-22(21(23)25)12-14-24(16-22)18-8-3-4-9-18/h5,7,10,18H,3-4,6,8-9,11-16H2,1-2H3
• InChIKey: BSKNBJBTGUMHPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclopentyl-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-cyclopentyl-7-(2,3-dimethoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5859094
• LogD (pH = 7.4): -0.15309782
• Log P: 2.905911
• 摩尔折射率: 106.5532 cm^3
• 极化性: 41.691257 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.34
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3