2-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 371786
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1cccn1C1CC1
• InChI: InChI=1S/C17H23N3O2/c1-18-9-3-7-17(16(18)22)8-11-19(12-17)15(21)14-4-2-10-20(14)13-5-6-13/h2,4,10,13H,3,5-9,11-12H2,1H3
• InChIKey: DMPGPDGBIMLEOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1-cyclopropylpyrrole-2-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-7-methyl-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): 0.91227275
• LogD (pH = 7.4): 0.9122731
• Log P: 0.9122731
• 摩尔折射率: 84.2869 cm^3
• 极化性: 31.929205 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: -0.61
• LOG S: -2.19
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2