8-methyl-2-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 852421
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)CC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: CN1CCC2(CC1)CN(C(=O)C2)CC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H33N3O2/c1-24-14-10-23(11-15-24)16-21(27)26(18-23)17-22(28)25-12-5-8-20(9-13-25)19-6-3-2-4-7-19/h2-4,6-7,20H,5,8-18H2,1H3
• InChIKey: XVKTWUUCBUDGIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-methyl-2-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-methyl-2-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.478233
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.686077
• LogD (pH = 7.4): -0.05093315
• Log P: 1.4642948
• 摩尔折射率: 111.636 cm^3
• 极化性: 43.39165 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.57
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3