7-methyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 417217
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)Cc1nonc1C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCCNC2=O)Cc1nonc1C
• InChI: InChI=1S/C15H23N5O3/c1-11-12(18-23-17-11)10-13(21)20-8-4-15(5-9-20)14(22)16-6-3-7-19(15)2/h3-10H2,1-2H3,(H,16,22)
• InChIKey: CKFSXOXIEISXNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.469372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8386497
• LogD (pH = 7.4): -2.1185293
• Log P: -1.6044258
• 摩尔折射率: 84.7621 cm^3
• 极化性: 31.884695 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.1
• LOG S: -1.91
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 2