2-cyclopropyl-8-[(3,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 838544
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(cc(c1)OC)OC)CCC2)C1CC1
• Canonical SMILES: COc1cc(CN2CCCC3(C2)CCC(=O)N(C3)C2CC2)cc(c1)OC
• InChI: InChI=1S/C21H30N2O3/c1-25-18-10-16(11-19(12-18)26-2)13-22-9-3-7-21(14-22)8-6-20(24)23(15-21)17-4-5-17/h10-12,17H,3-9,13-15H2,1-2H3
• InChIKey: ROJJREWRQXGJDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[(3,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[(3,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(3,5-dimethoxybenzyl)-2,8-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): -0.5879589
• LogD (pH = 7.4): 1.1850432
• Log P: 2.1053154
• 摩尔折射率: 101.7464 cm^3
• 极化性: 39.848278 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: 2.16
• LOG S: -3.66
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5