2-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 727168
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C12(C(=O)N(CCCOC)CCC2)CN(Cc2n(cc(c2)C(=O)C)C)CC1
• Canonical SMILES: COCCCN1CCCC2(C1=O)CCN(C2)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C20H31N3O3/c1-16(24)17-12-18(21(2)13-17)14-22-10-7-20(15-22)6-4-8-23(19(20)25)9-5-11-26-3/h12-13H,4-11,14-15H2,1-3H3
• InChIKey: GCASALXOHAMAGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.896891
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0055065
• LogD (pH = 7.4): -0.23166616
• Log P: 0.66074467
• 摩尔折射率: 103.0583 cm^3
• 极化性: 39.44937 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 7