2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 538445
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)c2[nH]c(cc2)CC)CC1
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C20H29N3O3/c1-2-15-4-5-17(21-15)18(24)22-11-9-20(14-22)8-3-10-23(19(20)25)16-6-12-26-13-7-16/h4-5,16,21H,2-3,6-14H2,1H3
• InChIKey: UEGRDSRNWROHDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.864523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9063003
• LogD (pH = 7.4): 0.90630215
• Log P: 0.90630233
• 摩尔折射率: 100.3282 cm^3
• 极化性: 38.15523 Å^3
• 极化表面积: 65.64 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: 1
• Log P: -0.18
• LOG S: -2.98
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3