3-{[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 572777
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(nc(no1)CN1CCC2(CN(C(=O)CC2)CC2CC2)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C18H27N5O3/c1-19-16(25)17-20-14(21-26-17)11-22-8-6-18(7-9-22)5-4-15(24)23(12-18)10-13-2-3-13/h13H,2-12H2,1H3,(H,19,25)
• InChIKey: HAEDHZZNXTWMQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.611404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16299106
• LogD (pH = 7.4): 0.31384403
• Log P: 0.32508153
• 摩尔折射率: 97.2839 cm^3
• 极化性: 36.535595 Å^3
• 极化表面积: 91.57 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: 0.55
• LOG S: -2.31
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5