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

• ChemBase编号: 662241
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: C12(N(CCN(C1)Cc1ncc[nH]1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1[nH]ccn1
• InChI: InChI=1S/C14H23N5O/c1-18-8-9-19(10-12-15-6-7-16-12)11-14(18)3-2-13(20)17-5-4-14/h6-7H,2-5,8-11H2,1H3,(H,15,16)(H,17,20)
• InChIKey: YJUFZLVYSMEDKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.614049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.597771
• LogD (pH = 7.4): -2.4738722
• Log P: -0.9911801
• 摩尔折射率: 77.6467 cm^3
• 极化性: 30.206131 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.41
• LOG S: -1.33
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2