8-(3-hydroxy-2-methylbenzoyl)-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 583559
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(c(O)ccc1)C)CC2)CCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cccc(c1C)O)C)C
• InChI: InChI=1S/C22H33N3O4/c1-16(2)14-23(4)12-13-25-15-22(29-21(25)28)8-10-24(11-9-22)20(27)18-6-5-7-19(26)17(18)3/h5-7,16,26H,8-15H2,1-4H3
• InChIKey: HAKJTDRYEOQCHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-hydroxy-2-methylbenzoyl)-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3-hydroxy-2-methylbenzoyl)-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3-hydroxy-2-methylbenzoyl)-3-{2-[isobutyl(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.561656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9300136
• LogD (pH = 7.4): 0.5382847
• Log P: 1.7622443
• 摩尔折射率: 112.9817 cm^3
• 极化性: 43.29862 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.57
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6