7-(2-methoxyethyl)-2-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 851935
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C19H29N3O3/c1-14-12-16(15(2)20(14)3)17(23)22-9-7-19(13-22)6-5-8-21(18(19)24)10-11-25-4/h12H,5-11,13H2,1-4H3
• InChIKey: LRMXNLQHQWFROA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-(1,2,5-trimethylpyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]-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): 0.87885416
• LogD (pH = 7.4): 0.8788546
• Log P: 0.8788546
• 摩尔折射率: 98.5411 cm^3
• 极化性: 36.885014 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: 0.43
• LOG S: -2.1
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4