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

• ChemBase编号: 710010
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1CC2(C(=O)N(CCC2)CCC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C19H29N3O2/c1-5-9-21-10-6-7-19(18(21)24)8-11-22(13-19)17(23)16-12-14(2)20(4)15(16)3/h12H,5-11,13H2,1-4H3
• InChIKey: IOMMXTRHHMCEBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-propyl-2-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-propyl-2-(1,2,5-trimethylpyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-propyl-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: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8051596
• LogD (pH = 7.4): 1.8051604
• Log P: 1.8051604
• 摩尔折射率: 96.7702 cm^3
• 极化性: 36.17417 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.88
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3