9-[2-(3,4-dimethylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 521792
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCOc1cc(c(cc1)C)C)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)CCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H36N2O3/c1-19-5-6-21(16-20(19)2)29-15-13-25-11-9-24(10-12-25)8-7-23(27)26(18-24)17-22-4-3-14-28-22/h5-6,16,22H,3-4,7-15,17-18H2,1-2H3
• InChIKey: RVNMIBWYICYPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3,4-dimethylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(3,4-dimethylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(3,4-dimethylphenoxy)ethyl]-2-(tetrahydrofuran-2-ylmethyl)-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): 0.029408716
• LogD (pH = 7.4): 1.6755661
• Log P: 3.164194
• 摩尔折射率: 116.0395 cm^3
• 极化性: 45.23924 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: 3.26
• LOG S: -4.9
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6