N,8-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 623800
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: C(=O)(C1N(CC2(C1)CCN(CC2)C)CCC)N(Cc1nnc(o1)C)C
• Canonical SMILES: CCCN1CC2(CC1C(=O)N(Cc1nnc(o1)C)C)CCN(CC2)C
• InChI: InChI=1S/C18H31N5O2/c1-5-8-23-13-18(6-9-21(3)10-7-18)11-15(23)17(24)22(4)12-16-20-19-14(2)25-16/h15H,5-13H2,1-4H3
• InChIKey: MHLLCLXCEITLTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N,8-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N,8-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.5691695
• LogD (pH = 7.4): -3.9028497
• Log P: -0.3061322
• 摩尔折射率: 98.9477 cm^3
• 极化性: 37.641037 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5