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

• ChemBase编号: 621229
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: C12(N(CCN(C1)Cc1ncc[nH]1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1[nH]ccn1
• InChI: InChI=1S/C17H27N5O/c1-3-9-22-10-6-17(5-4-16(22)23)14-21(12-11-20(17)2)13-15-18-7-8-19-15/h3,7-8H,1,4-6,9-14H2,2H3,(H,18,19)
• InChIKey: KSLCLXBQFKUNCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-ylmethyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(1H-imidazol-2-ylmethyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-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: 12.618486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5002937
• LogD (pH = 7.4): -1.3088423
• Log P: -0.03625424
• 摩尔折射率: 91.7061 cm^3
• 极化性: 35.484745 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.92
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4