2-cyclopropyl-8-[2-(4-methoxyphenoxy)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 610717
• 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(CCOc1ccc(cc1)OC)CCC2)C1CC1
• Canonical SMILES: COc1ccc(cc1)OCCN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C21H30N2O3/c1-25-18-5-7-19(8-6-18)26-14-13-22-12-2-10-21(15-22)11-9-20(24)23(16-21)17-3-4-17/h5-8,17H,2-4,9-16H2,1H3
• InChIKey: YXBQDDJOAKUHNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[2-(4-methoxyphenoxy)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[2-(4-methoxyphenoxy)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[2-(4-methoxyphenoxy)ethyl]-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): -0.7756659
• LogD (pH = 7.4): 0.9541864
• Log P: 2.182563
• 摩尔折射率: 101.2228 cm^3
• 极化性: 39.851955 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: 2.8
• LOG S: -4.21
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6