1-[4-(1H-imidazol-4-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethan-1-one

• ChemBase编号: 613966
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C12(N(CCN(C1)Cc1nc[nH]c1)C)CCN(C(=O)COc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CN(CCN2C)Cc1c[nH]cn1)COc1ccccc1
• InChI: InChI=1S/C21H29N5O2/c1-24-11-12-25(14-18-13-22-17-23-18)16-21(24)7-9-26(10-8-21)20(27)15-28-19-5-3-2-4-6-19/h2-6,13,17H,7-12,14-16H2,1H3,(H,22,23)
• InChIKey: QKXQJIBYWSJACQ-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]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[4-(1H-imidazol-4-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone
• 别名: 4-(1H-imidazol-4-ylmethyl)-1-methyl-9-(phenoxyacetyl)-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 12.908539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7734747
• LogD (pH = 7.4): -0.5950624
• Log P: 0.4191368
• 摩尔折射率: 108.6574 cm^3
• 极化性: 42.314564 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.52
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5