3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 463378
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C1(=O)N(Cc2cc(no2)C2CCCCC2)CC2(O1)CCNCC2
• Canonical SMILES: O=C1OC2(CN1Cc1onc(c1)C1CCCCC1)CCNCC2
• InChI: InChI=1S/C17H25N3O3/c21-16-20(12-17(22-16)6-8-18-9-7-17)11-14-10-15(19-23-14)13-4-2-1-3-5-13/h10,13,18H,1-9,11-12H2
• InChIKey: LGPPILOBSNQCRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[(3-cyclohexylisoxazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5109019
• LogD (pH = 7.4): -0.57331353
• Log P: 1.6862489
• 摩尔折射率: 85.6857 cm^3
• 极化性: 33.28542 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.55
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3