2-(3-methoxypropyl)-8-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 686221
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: n1c(cc(o1)CN1CCC2(CN(C(=O)C2)CCCOC)CC1)C(C)C
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C19H31N3O3/c1-15(2)17-11-16(25-20-17)13-21-8-5-19(6-9-21)12-18(23)22(14-19)7-4-10-24-3/h11,15H,4-10,12-14H2,1-3H3
• InChIKey: CGOHDVXGRQXKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-isopropyl-5-isoxazolyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3486931
• LogD (pH = 7.4): 0.40228716
• Log P: 1.0270404
• 摩尔折射率: 98.1831 cm^3
• 极化性: 37.67684 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.73
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7