2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 430729
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2cc(O)ccc2)CC3)c(onc1C)C
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H27N3O3/c1-15-19(16(2)27-22-15)13-24-14-21(11-20(24)26)6-8-23(9-7-21)12-17-4-3-5-18(25)10-17/h3-5,10,25H,6-9,11-14H2,1-2H3
• InChIKey: USCTURVYYKJUNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-(3-hydroxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.469329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3103123
• LogD (pH = 7.4): 0.450484
• Log P: 1.2308769
• 摩尔折射率: 104.9385 cm^3
• 极化性: 39.728664 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.53
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4