2-cyclopropyl-8-[2-(2,3-dimethylphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 520528
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)COc1c(c(ccc1)C)C)CCC2)C1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)COc1cccc(c1C)C
• InChI: InChI=1S/C22H30N2O3/c1-16-5-3-6-19(17(16)2)27-13-21(26)23-12-4-10-22(14-23)11-9-20(25)24(15-22)18-7-8-18/h3,5-6,18H,4,7-15H2,1-2H3
• InChIKey: KKAZNJNWNWBALL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[2-(2,3-dimethylphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[2-(2,3-dimethylphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(2,3-dimethylphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.580675
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4668252
• LogD (pH = 7.4): 2.4668255
• Log P: 2.4668255
• 摩尔折射率: 104.5231 cm^3
• 极化性: 40.55002 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.2
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4