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

• ChemBase编号: 410933
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H26N2O4/c1-25-16-5-2-4-15(12-16)13-17(23)21-9-7-19(14-21)6-3-8-20(10-11-22)18(19)24/h2,4-5,12,22H,3,6-11,13-14H2,1H3
• InChIKey: MMAMMXSXOKPZER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35553908
• LogD (pH = 7.4): 0.35553938
• Log P: 0.35553938
• 摩尔折射率: 94.3496 cm^3
• 极化性: 36.543846 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: 0.8
• LOG S: -2.41
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5