3-methyl-7-[(5-methylnaphthalen-1-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 712452
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c3c(c(ccc3)C)ccc1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1cccc2c1cccc2C
• InChI: InChI=1S/C20H24N2O2/c1-15-6-3-9-18-16(7-4-8-17(15)18)12-22-11-5-10-20(14-22)13-21(2)19(23)24-20/h3-4,6-9H,5,10-14H2,1-2H3
• InChIKey: RBDFUHKWHVPZBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[(5-methylnaphthalen-1-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[(5-methylnaphthalen-1-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[(5-methyl-1-naphthyl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.24424
• LogD (pH = 7.4): 2.9699306
• Log P: 3.500179
• 摩尔折射率: 95.1378 cm^3
• 极化性: 38.16329 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.58
• LOG S: -3.62
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2