1-methyl-9-(2-propylpyridine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 722423
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)c1cc(ncc1)CCC)CC2
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C18H26N4O2/c1-3-4-15-13-14(5-8-19-15)16(23)22-10-6-18(7-11-22)17(24)20-9-12-21(18)2/h5,8,13H,3-4,6-7,9-12H2,1-2H3,(H,20,24)
• InChIKey: FHWGFMZODZIWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(2-propylpyridine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-(2-propylpyridine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-(2-propylisonicotinoyl)-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.64222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9379023
• LogD (pH = 7.4): 0.2267218
• Log P: 0.30818558
• 摩尔折射率: 92.9177 cm^3
• 极化性: 35.570927 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.74
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3