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

• ChemBase编号: 514452
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1c(noc1C1CCC1)CN(C(=O)C1N(CC2(C1)CCNCC2)C)CC
• Canonical SMILES: CCN(C(=O)C1CC2(CN1C)CCNCC2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H31N5O2/c1-3-24(12-16-21-17(26-22-16)14-5-4-6-14)18(25)15-11-19(13-23(15)2)7-9-20-10-8-19/h14-15,20H,3-13H2,1-2H3
• InChIKey: KABGWUYVACJYFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -4.6573467
• LogD (pH = 7.4): -2.3086956
• Log P: 1.2881012
• 摩尔折射率: 101.0034 cm^3
• 极化性: 38.75563 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 0.65
• LOG S: -2.39
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6