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

• ChemBase编号: 414404
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Cc2c3c(ccc2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H24N2O2/c1-22-12-5-10-21(20(22)25)11-13-23(15-21)19(24)14-17-8-4-7-16-6-2-3-9-18(16)17/h2-4,6-9H,5,10-15H2,1H3
• InChIKey: QCWQJXBLZCZWHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.192789
• LogD (pH = 7.4): 2.1927893
• Log P: 2.1927893
• 摩尔折射率: 98.0443 cm^3
• 极化性: 39.063206 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2