9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 341690
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC=C)CC1)[C@@H](C(C)C)O
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)[C@@H](C(C)C)O)CCC1=O
• InChI: InChI=1S/C17H28N2O3/c1-4-9-19-12-17(6-5-14(19)20)7-10-18(11-8-17)16(22)15(21)13(2)3/h4,13,15,21H,1,5-12H2,2-3H3/t15-/m1/s1
• InChIKey: GLRVGTFNNZSJRK-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-[(2R)-2-hydroxy-3-methylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.947268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67186815
• LogD (pH = 7.4): 0.67186713
• Log P: 0.6718684
• 摩尔折射率: 85.7758 cm^3
• 极化性: 33.38935 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.47
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4