7-(3-hydroxy-2-methylbenzoyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 737460
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1c(c(O)ccc1)C)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C16H20N2O4/c1-11-12(5-3-6-13(11)19)14(20)18-8-4-7-16(10-18)9-17(2)15(21)22-16/h3,5-6,19H,4,7-10H2,1-2H3
• InChIKey: LBKBEIULWMWVSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.276971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5636603
• LogD (pH = 7.4): 1.55804
• Log P: 1.5637326
• 摩尔折射率: 80.9976 cm^3
• 极化性: 30.761553 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: 0.63
• LOG S: -1.38
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 1