2-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 372805
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCC4)CCC3)CC2)n(cc(c1)Cl)C
• Canonical SMILES: Clc1cn(c(c1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1)C
• InChI: InChI=1S/C19H26ClN3O2/c1-21-12-15(20)10-16(21)17(24)23-9-7-19(13-23)6-3-8-22(18(19)25)11-14-4-2-5-14/h10,12,14H,2-9,11,13H2,1H3
• InChIKey: HJKXGRIZJVLANJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-chloro-1-methyl-1H-pyrrol-2-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): 2.2758977
• LogD (pH = 7.4): 2.2758992
• Log P: 2.2758992
• 摩尔折射率: 98.4235 cm^3
• 极化性: 37.514305 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: 1.39
• LOG S: -3.04
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3