2-[2-(1H-imidazol-4-yl)ethyl]-9-{2-[methyl(propan-2-yl)amino]acetyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 719179
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN(C(C)C)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: CN(C(C)C)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C20H33N5O2/c1-16(2)23(3)13-19(27)24-10-7-20(8-11-24)6-4-18(26)25(14-20)9-5-17-12-21-15-22-17/h12,15-16H,4-11,13-14H2,1-3H3,(H,21,22)
• InChIKey: CKJGXPASOPBHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-{2-[methyl(propan-2-yl)amino]acetyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-{2-[isopropyl(methyl)amino]acetyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(N-isopropyl-N-methylglycyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4165378
• LogD (pH = 7.4): -0.91032517
• Log P: -0.10902367
• 摩尔折射率: 105.7624 cm^3
• 极化性: 40.942524 Å^3
• 极化表面积: 72.54 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: 1
• Log P: 0.61
• LOG S: -2.46
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6