9-(1H-imidazol-4-ylmethyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 648219
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc[nH]c1)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)Cc2c[nH]cn2)CCC1=O
• InChI: InChI=1S/C18H29N5O/c1-21-7-3-16(12-21)23-13-18(4-2-17(23)24)5-8-22(9-6-18)11-15-10-19-14-20-15/h10,14,16H,2-9,11-13H2,1H3,(H,19,20)
• InChIKey: QHJIXWBJDVQRTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.958012
• LogD (pH = 7.4): -1.623298
• Log P: -0.2709658
• 摩尔折射率: 94.7811 cm^3
• 极化性: 36.83914 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.74
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3