8-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 851652
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C(C(=O)NCc2onc(c2)C)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1onc(c1)C)CCN(CC2)C
• InChI: InChI=1S/C18H30N4O2/c1-4-7-22-13-18(5-8-21(3)9-6-18)11-16(22)17(23)19-12-15-10-14(2)20-24-15/h10,16H,4-9,11-13H2,1-3H3,(H,19,23)
• InChIKey: MQFLBUUQTBCYBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 8-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 8-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.19
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.65

JChem

• 摩尔折射率: 95.2687 cm^3
• 极化性: 36.660213 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.285636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.4079523
• LogD (pH = 7.4): -2.7305524
• Log P: 0.7084375