9-(2-methoxyethyl)-1-methyl-4-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 653200
• 分子式: C20H36N4O3
• 平均质量: 380.52484
• 单一同位素质量: 380.27874103
• SMILES: C12(N(CCN(C1)CCC(=O)N1CCCC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCC(=O)N1CCCC1)CCN2C
• InChI: InChI=1S/C20H36N4O3/c1-21-13-14-22(11-6-19(26)23-9-3-4-10-23)17-20(21)7-5-18(25)24(12-8-20)15-16-27-2/h3-17H2,1-2H3
• InChIKey: XHBPDRPTJUZHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.008361
• LogD (pH = 7.4): -2.4863272
• Log P: -0.7324461
• 摩尔折射率: 106.6331 cm^3
• 极化性: 41.55312 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6