1-[4-(1H-imidazol-4-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one

• ChemBase编号: 537414
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: C12(N(CCN(C1)Cc1nc[nH]c1)C)CCN(C(=O)CCc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CN(CCN2C)Cc1c[nH]cn1)CCc1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-25-13-14-26(16-20-15-23-18-24-20)17-22(25)9-11-27(12-10-22)21(28)8-7-19-5-3-2-4-6-19/h2-6,15,18H,7-14,16-17H2,1H3,(H,23,24)
• InChIKey: LUSNPMXMIIWBBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-4-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[4-(1H-imidazol-4-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one
• 别名: 4-(1H-imidazol-4-ylmethyl)-1-methyl-9-(3-phenylpropanoyl)-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 12.90863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0114706
• LogD (pH = 7.4): 0.16694182
• Log P: 1.1811417
• 摩尔折射率: 112.0182 cm^3
• 极化性: 43.483067 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.94
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5