7-(2-hydroxyethyl)-2-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 750912
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C1(C(=O)N2CC3(C(=O)N(CCC3)CCO)CC2)(CC1)Cn1cncc1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C18H26N4O3/c23-11-10-21-7-1-2-17(15(21)24)5-8-22(13-17)16(25)18(3-4-18)12-20-9-6-19-14-20/h6,9,14,23H,1-5,7-8,10-13H2
• InChIKey: RWOJVESVZBMTPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.201009
• LogD (pH = 7.4): -0.7367022
• Log P: -0.6690609
• 摩尔折射率: 92.4876 cm^3
• 极化性: 35.666664 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.23
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5