2-ethyl-8-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 545577
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2cc(n(c2C)CC)C)CCC1=O
• InChI: InChI=1S/C20H31N3O2/c1-5-21-13-20(10-8-18(21)24)9-7-11-22(14-20)19(25)17-12-15(3)23(6-2)16(17)4/h12H,5-11,13-14H2,1-4H3
• InChIKey: YHSZRTSUSXGYOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.21

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7279873
• LogD (pH = 7.4): 1.7279878
• Log P: 1.7279878
• 摩尔折射率: 101.39 cm^3
• 极化性: 38.01304 Å^3
• 极化表面积: 45.55 Å^2