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

• ChemBase编号: 565673
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCO)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C19H29N3O3/c1-18(2,3)22-9-5-15(13-22)16(24)21-10-7-19(14-21)6-4-8-20(11-12-23)17(19)25/h5,9,13,23H,4,6-8,10-12,14H2,1-3H3
• InChIKey: ZFBGSELOVBPKKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-1H-pyrrole-3-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1-tert-butylpyrrole-3-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89056474
• LogD (pH = 7.4): 0.8905651
• Log P: 0.8905651
• 摩尔折射率: 97.2961 cm^3
• 极化性: 36.965168 Å^3
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.13
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4