2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 469821
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(=O)C2(CN(Cc3noc(c3)C3CC3)CC2)CCCN1C1CCOCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1noc(c1)C1CC1)C1CCOCC1
• InChI: InChI=1S/C20H29N3O3/c24-19-20(6-1-8-23(19)17-4-10-25-11-5-17)7-9-22(14-20)13-16-12-18(26-21-16)15-2-3-15/h12,15,17H,1-11,13-14H2
• InChIKey: NZOOUIPVPBCSNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-cyclopropyl-3-isoxazolyl)methyl]-7-(tetrahydro-2H-pyran-4-yl)-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): -1.5032902
• LogD (pH = 7.4): 0.25176492
• Log P: 0.89708567
• 摩尔折射率: 98.952 cm^3
• 极化性: 38.07291 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 0.95
• LOG S: -2.63
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4