2-(cyclopropylmethyl)-8-[4-(1H-imidazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 353924
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCCn1cncc1)CCC2)CC1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)CCCn1cncc1
• InChI: InChI=1S/C20H30N4O2/c25-18(3-1-10-22-12-9-21-16-22)23-11-2-7-20(14-23)8-6-19(26)24(15-20)13-17-4-5-17/h9,12,16-17H,1-8,10-11,13-15H2
• InChIKey: AUODCYFCHGLFPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[4-(1H-imidazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[4-(imidazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[4-(1H-imidazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.010681457
• LogD (pH = 7.4): 0.47484842
• Log P: 0.5435467
• 摩尔折射率: 100.0142 cm^3
• 极化性: 38.690964 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.71
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6