7-(cyclopropylmethyl)-2-[2-(2,3-dimethylphenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 791109
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)COc2c(c(ccc2)C)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)COc1cccc(c1C)C
• InChI: InChI=1S/C22H30N2O3/c1-16-5-3-6-19(17(16)2)27-14-20(25)24-12-10-22(15-24)9-4-11-23(21(22)26)13-18-7-8-18/h3,5-6,18H,4,7-15H2,1-2H3
• InChIKey: BVAWTUVTDYYEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[2-(2,3-dimethylphenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[2-(2,3-dimethylphenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2,3-dimethylphenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.576254
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6932952
• LogD (pH = 7.4): 2.6932964
• Log P: 2.6932964
• 摩尔折射率: 104.8587 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.43
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5