2-(1-tert-butyl-1H-pyrrole-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 322362
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCOC)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-19(2,3)23-10-6-16(14-23)17(24)22-11-8-20(15-22)7-5-9-21(18(20)25)12-13-26-4/h6,10,14H,5,7-9,11-13,15H2,1-4H3
• InChIKey: IJZMEXOVYWUBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-1H-pyrrole-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1-tert-butylpyrrole-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-7-(2-methoxyethyl)-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): 1.5336913
• LogD (pH = 7.4): 1.5336916
• Log P: 1.5336916
• 摩尔折射率: 102.0473 cm^3
• 极化性: 38.872883 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.46
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5