N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}acetamide

• ChemBase编号: 751067
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)CC(=O)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)CN1CC2(CC1=O)CCN(CC2)C)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C19H28N4O3/c1-21-7-5-19(6-8-21)10-17(24)23(13-19)12-18(25)22(2)11-15-9-16(26-20-15)14-3-4-14/h9,14H,3-8,10-13H2,1-2H3
• InChIKey: GKOLSJRCIKNBAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}acetamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}acetamide
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]-N-methyl-2-(8-methyl-3-oxo-2,8-diazaspiro[4.5]dec-2-yl)acetamide

理论计算性质

JChem

• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.448406
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6080146
• LogD (pH = 7.4): -1.97287
• Log P: -0.457642
• 摩尔折射率: 98.1249 cm^3
• 极化性: 37.493866 Å^3

Provided by Chembridge

• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.36