2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 586570
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2noc(c2)C2CC2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C18H27N3O3/c1-23-10-9-21-7-2-5-18(17(21)22)6-8-20(13-18)12-15-11-16(24-19-15)14-3-4-14/h11,14H,2-10,12-13H2,1H3
• InChIKey: WQLZOVVPZMJBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-cyclopropyl-3-isoxazolyl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5429894
• LogD (pH = 7.4): 0.21671656
• Log P: 0.88892406
• 摩尔折射率: 91.52 cm^3
• 极化性: 35.121937 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 0.8
• LOG S: -2.31
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6