2-cyclopropyl-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 414319
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1onc(c1)C)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)Cc1onc(c1)C
• InChI: InChI=1S/C17H25N3O2/c1-13-10-15(22-18-13)11-19-8-6-17(7-9-19)5-4-16(21)20(12-17)14-2-3-14/h10,14H,2-9,11-12H2,1H3
• InChIKey: ARHAFJAXXMOYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[(3-methylisoxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9003398
• LogD (pH = 7.4): -0.12734136
• Log P: 0.68066716
• 摩尔折射率: 84.885 cm^3
• 极化性: 32.56989 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.96
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3