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

• ChemBase编号: 482529
• 分子式: C16H22ClN3O3
• 平均质量: 339.81718
• 单一同位素质量: 339.13496926
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCO)CC2)n(cc(c1)Cl)C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(cn1C)Cl
• InChI: InChI=1S/C16H22ClN3O3/c1-18-10-12(17)9-13(18)14(22)20-6-4-16(11-20)3-2-5-19(7-8-21)15(16)23/h9-10,21H,2-8,11H2,1H3
• InChIKey: GCFYOGGWNWGBKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36065093
• LogD (pH = 7.4): 0.36065125
• Log P: 0.36065125
• 摩尔折射率: 88.1728 cm^3
• 极化性: 33.397232 Å^3
• 极化表面积: 65.78 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: 3
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.39
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 3