2-cyclopropyl-8-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 606804
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1n(cnc1)CCOC)CCC2)C1CC1
• Canonical SMILES: COCCn1cncc1CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C19H30N4O2/c1-25-10-9-22-15-20-11-17(22)12-21-8-2-6-19(13-21)7-5-18(24)23(14-19)16-3-4-16/h11,15-16H,2-10,12-14H2,1H3
• InChIKey: MIUJYGFPQMQPAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7882103
• LogD (pH = 7.4): -0.18665834
• Log P: 0.39888957
• 摩尔折射率: 97.5925 cm^3
• 极化性: 37.77133 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.88
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6