2-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 652904
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCOC)CC2)c(n(cc1)C)C
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccn(c1C)C
• InChI: InChI=1S/C18H27N3O3/c1-14-15(5-9-19(14)2)16(22)21-10-7-18(13-21)6-4-8-20(17(18)23)11-12-24-3/h5,9H,4,6-8,10-13H2,1-3H3
• InChIKey: GDTIEAMVIKMZPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1,2-dimethylpyrrole-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1,2-dimethyl-1H-pyrrol-3-yl)carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.67929286
• LogD (pH = 7.4): 0.6792933
• Log P: 0.6792933
• 摩尔折射率: 93.3914 cm^3
• 极化性: 35.125904 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.03
• LOG S: -2.92
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4