4-(1H-imidazol-2-ylmethyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 342887
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: C12(N(CCN(C1)Cc1ncc[nH]1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1[nH]ccn1
• InChI: InChI=1S/C17H29N5O2/c1-20-9-10-21(13-15-18-6-7-19-15)14-17(20)4-3-16(23)22(8-5-17)11-12-24-2/h6-7H,3-5,8-14H2,1-2H3,(H,18,19)
• InChIKey: PCZALIDUWOYIDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-ylmethyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(1H-imidazol-2-ylmethyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(1H-imidazol-2-ylmethyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 12.618484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.25682
• LogD (pH = 7.4): -2.0592358
• Log P: -0.8144796
• 摩尔折射率: 93.5869 cm^3
• 极化性: 36.42794 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: -0.35
• LOG S: -2.66
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5