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

• ChemBase编号: 608487
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cccn1C1CC1
• InChI: InChI=1S/C18H25N3O3/c22-12-11-19-8-2-6-18(17(19)24)7-10-20(13-18)16(23)15-3-1-9-21(15)14-4-5-14/h1,3,9,14,22H,2,4-8,10-13H2
• InChIKey: DGHCXAQHVKVHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1-cyclopropylpyrrole-2-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-cyclopropyl-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): 0.22217071
• LogD (pH = 7.4): 0.2221711
• Log P: 0.22217111
• 摩尔折射率: 90.5792 cm^3
• 极化性: 34.41181 Å^3
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.24
• LOG S: -1.87
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4