2-(2-methoxyethyl)-8-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 445374
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCOC)CCC1)C(n1cccc1)(C)C
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)C(n2cccc2)(C)C)CCC1=O
• InChI: InChI=1S/C20H31N3O3/c1-19(2,23-11-4-5-12-23)18(25)22-10-6-8-20(16-22)9-7-17(24)21(15-20)13-14-26-3/h4-5,11-12H,6-10,13-16H2,1-3H3
• InChIKey: ZUEMBNLHRSXVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-[2-methyl-2-(pyrrol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3902041
• LogD (pH = 7.4): 1.3902042
• Log P: 1.3902042
• 摩尔折射率: 100.6725 cm^3
• 极化性: 39.161575 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.27
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5