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

• ChemBase编号: 648242
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)C1(OCCC1)C)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)C1(C)CCCO1
• InChI: InChI=1S/C15H25N3O3/c1-14(4-3-11-21-14)13(20)18-8-5-15(6-9-18)12(19)16-7-10-17(15)2/h3-11H2,1-2H3,(H,16,19)
• InChIKey: YPYFHPSMVZFTAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.20931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0025668
• LogD (pH = 7.4): -0.8166636
• Log P: -0.728393
• 摩尔折射率: 79.0377 cm^3
• 极化性: 30.844141 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.96
• LOG S: -1.84
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1