1-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 448121
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(C(=O)N1CC2(C(=O)N(C3CCCCC3)CCC2)CC1)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C21H29N3O3/c1-22-12-5-9-17(22)18(25)19(26)23-14-11-21(15-23)10-6-13-24(20(21)27)16-7-3-2-4-8-16/h5,9,12,16H,2-4,6-8,10-11,13-15H2,1H3
• InChIKey: XUSHBELUOAUIHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 7-cyclohexyl-2-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.105636
• LogD (pH = 7.4): 2.1056378
• Log P: 2.1056378
• 摩尔折射率: 103.0314 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: 1.12
• LOG S: -2.87
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3