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

• ChemBase编号: 781539
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)c2n(ccc2)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cccn1C)C1CCCC1
• InChI: InChI=1S/C19H27N3O2/c1-20-11-4-8-16(20)17(23)21-13-10-19(14-21)9-5-12-22(18(19)24)15-6-2-3-7-15/h4,8,11,15H,2-3,5-7,9-10,12-14H2,1H3
• InChIKey: FDIKMCFBXYCDKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-(1-methyl-1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(1-methylpyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[(1-methyl-1H-pyrrol-2-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): 1.8014084
• LogD (pH = 7.4): 1.8014104
• Log P: 1.8014104
• 摩尔折射率: 93.4889 cm^3
• 极化性: 35.604366 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: 0.62
• LOG S: -2.13
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2