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

• ChemBase编号: 684078
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)c(n(cc1)C)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccn(c1C)C)CC1CC1
• InChI: InChI=1S/C19H27N3O2/c1-14-16(6-10-20(14)2)17(23)22-11-8-19(13-22)7-3-9-21(18(19)24)12-15-4-5-15/h6,10,15H,3-5,7-9,11-13H2,1-2H3
• InChIKey: QKQLVJBVTYSKPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(1,2-dimethylpyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(1,2-dimethyl-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): 1.5068446
• LogD (pH = 7.4): 1.5068461
• Log P: 1.5068461
• 摩尔折射率: 94.2899 cm^3
• 极化性: 35.527725 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: 0.85
• LOG S: -2.33
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3