1-{2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 475450
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(C(=O)N1CCC2(CN(C(=O)CC2)C2CCCC2)CC1)c1n(ccc1)C
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C21H29N3O3/c1-22-12-4-7-17(22)19(26)20(27)23-13-10-21(11-14-23)9-8-18(25)24(15-21)16-5-2-3-6-16/h4,7,12,16H,2-3,5-6,8-11,13-15H2,1H3
• InChIKey: XZTNORVSLSDFCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-{2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-cyclopentyl-9-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5937028
• LogD (pH = 7.4): 1.5937035
• Log P: 1.5937035
• 摩尔折射率: 102.9796 cm^3
• 极化性: 39.564423 Å^3
• 极化表面积: 62.62 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: 3
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.49
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3