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

• ChemBase编号: 713813
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCC4)CCC3)CC2)c([nH]cc1)C
• Canonical SMILES: Cc1[nH]ccc1C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C19H27N3O2/c1-14-16(6-9-20-14)17(23)22-11-8-19(13-22)7-3-10-21(18(19)24)12-15-4-2-5-15/h6,9,15,20H,2-5,7-8,10-13H2,1H3
• InChIKey: VWVZAEAWPXUDAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.020446
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7277373
• LogD (pH = 7.4): 1.7277386
• Log P: 1.7277386
• 摩尔折射率: 93.9942 cm^3
• 极化性: 35.60762 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 0.96
• LOG S: -2.42
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3