N,2-dimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 514341
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1c(onc1CCN(C(=O)C1N(CC2(C1)CCNCC2)C)C)C(C)C
• Canonical SMILES: CN1CC2(CC1C(=O)N(CCc1noc(n1)C(C)C)C)CCNCC2
• InChI: InChI=1S/C18H31N5O2/c1-13(2)16-20-15(21-25-16)5-10-22(3)17(24)14-11-18(12-23(14)4)6-8-19-9-7-18/h13-14,19H,5-12H2,1-4H3
• InChIKey: YRWJZROUGFHHGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9680333
• LogD (pH = 7.4): -2.6165922
• Log P: 1.1792926
• 摩尔折射率: 98.1554 cm^3
• 极化性: 37.6414 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.12
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5