2-cyclopropyl-8-[(3,4-dimethoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 855429
• 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(c(cc1)OC)OC)CCC2)C1CC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C21H30N2O3/c1-25-18-7-4-16(12-19(18)26-2)13-22-11-3-9-21(14-22)10-8-20(24)23(15-21)17-5-6-17/h4,7,12,17H,3,5-6,8-11,13-15H2,1-2H3
• InChIKey: PNCRMHAZJXBEPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[(3,4-dimethoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[(3,4-dimethoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(3,4-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): -0.5977764
• LogD (pH = 7.4): 1.1747829
• Log P: 2.1053154
• 摩尔折射率: 101.7464 cm^3
• 极化性: 39.84976 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: 2.18
• LOG S: -3.67
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5