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

• ChemBase编号: 564802
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCC4)CCC3)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccn(c1)C(C)(C)C)CC1CCC1
• InChI: InChI=1S/C22H33N3O2/c1-21(2,3)25-12-8-18(15-25)19(26)24-13-10-22(16-24)9-5-11-23(20(22)27)14-17-6-4-7-17/h8,12,15,17H,4-7,9-11,13-14,16H2,1-3H3
• InChIKey: CEKXYBJJTUCENH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8058116
• LogD (pH = 7.4): 2.805813
• Log P: 2.805813
• 摩尔折射率: 107.5468 cm^3
• 极化性: 41.12072 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.78
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4