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

• ChemBase编号: 764238
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: C(=O)(C1N(CC2(C1)CCN(CC2)C)CCC)N(Cc1cc(no1)C(C)C)C
• Canonical SMILES: CCCN1CC2(CC1C(=O)N(Cc1onc(c1)C(C)C)C)CCN(CC2)C
• InChI: InChI=1S/C21H36N4O2/c1-6-9-25-15-21(7-10-23(4)11-8-21)13-19(25)20(26)24(5)14-17-12-18(16(2)3)22-27-17/h12,16,19H,6-11,13-15H2,1-5H3
• InChIKey: SLCJWCTWJOAFBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.103829
• LogD (pH = 7.4): -1.439927
• Log P: 2.1756358
• 摩尔折射率: 109.3668 cm^3
• 极化性: 42.1793 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.49
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6