7-(2-hydroxyethyl)-2-[2-(2,3,6-trimethylphenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 348481
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)COc2c(c(ccc2C)C)C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C21H30N2O4/c1-15-5-6-16(2)19(17(15)3)27-13-18(25)23-10-8-21(14-23)7-4-9-22(11-12-24)20(21)26/h5-6,24H,4,7-14H2,1-3H3
• InChIKey: ZAMADDQNPXUJHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.532981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7360383
• LogD (pH = 7.4): 1.7360386
• Log P: 1.7360386
• 摩尔折射率: 104.2502 cm^3
• 极化性: 39.99498 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.9
• LOG S: -3.55
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5