9-ethyl-1-methyl-4-(pyrrolidine-1-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 406602
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC)N1CCCC1
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)N1CCCC1
• InChI: InChI=1S/C17H30N4O2/c1-3-19-11-8-17(7-6-15(19)22)14-21(13-12-18(17)2)16(23)20-9-4-5-10-20/h3-14H2,1-2H3
• InChIKey: FFFRTJLWSNWWEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-(pyrrolidine-1-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-(pyrrolidine-1-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-(pyrrolidin-1-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.479739
• LogD (pH = 7.4): -0.7883997
• Log P: -0.34336725
• 摩尔折射率: 90.6799 cm^3
• 极化性: 34.946804 Å^3
• 极化表面积: 47.1 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: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.76
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 1