9-(2-amino-2-methylpropanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 746307
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(N)(C)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)C(N)(C)C
• InChI: InChI=1S/C18H29N5O2/c1-17(2,19)16(25)22-9-6-18(7-10-22)5-3-15(24)23(12-18)8-4-14-11-20-13-21-14/h11,13H,3-10,12,19H2,1-2H3,(H,20,21)
• InChIKey: VCUUNYQTXXIOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-amino-2-methylpropanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-amino-2-methylpropanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(2-methylalanyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.266074
• LogD (pH = 7.4): -2.0016093
• Log P: -0.69650483
• 摩尔折射率: 95.7329 cm^3
• 极化性: 37.266785 Å^3
• 极化表面积: 95.32 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: 4
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.79
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 4