2-[2-(3-hydroxyadamantan-1-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 533741
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CC23CC4(CC(C3)CC(C2)C4)O)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C21H32N2O3/c1-22-5-2-3-20(18(22)25)4-6-23(14-20)17(24)12-19-8-15-7-16(9-19)11-21(26,10-15)13-19/h15-16,26H,2-14H2,1H3
• InChIKey: IWADYDUKFYBKIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-hydroxyadamantan-1-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(3-hydroxyadamantan-1-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-hydroxy-1-adamantyl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58951944
• LogD (pH = 7.4): 0.5895219
• Log P: 0.58952194
• 摩尔折射率: 98.8481 cm^3
• 极化性: 38.81646 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.96
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2