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

• ChemBase编号: 508989
• 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(C4CCCC4)CCC3)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccn(c1)C(C)(C)C)C1CCCC1
• InChI: InChI=1S/C22H33N3O2/c1-21(2,3)24-13-9-17(15-24)19(26)23-14-11-22(16-23)10-6-12-25(20(22)27)18-7-4-5-8-18/h9,13,15,18H,4-8,10-12,14,16H2,1-3H3
• InChIKey: LEHUTOZXIBWKCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-1H-pyrrole-3-carbonyl)-7-cyclopentyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1-tert-butylpyrrole-3-carbonyl)-7-cyclopentyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-7-cyclopentyl-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): 2.9353669
• LogD (pH = 7.4): 2.935369
• Log P: 2.935369
• 摩尔折射率: 107.417 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.81
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3