8-(2-hydroxynaphthalene-1-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 652196
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C)CC2)c2c(ccc1O)cccc2
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C19H20N2O4/c1-20-12-19(25-18(20)24)8-10-21(11-9-19)17(23)16-14-5-3-2-4-13(14)6-7-15(16)22/h2-7,22H,8-12H2,1H3
• InChIKey: UVTOFKOZQXQBJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-hydroxynaphthalene-1-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-hydroxynaphthalene-1-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-hydroxy-1-naphthoyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 7.985842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.230979
• LogD (pH = 7.4): 2.1330163
• Log P: 2.2323852
• 摩尔折射率: 92.6274 cm^3
• 极化性: 36.447414 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.73
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 1