4-[(5-ethylpyridin-2-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 757126
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C12(N(CCN(C1)Cc1ncc(cc1)CC)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cn1)CC
• InChI: InChI=1S/C21H32N4O/c1-4-11-25-12-10-21(9-8-20(25)26)17-24(14-13-23(21)3)16-19-7-6-18(5-2)15-22-19/h4,6-7,15H,1,5,8-14,16-17H2,2-3H3
• InChIKey: JYIVXSJXFLDAAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethylpyridin-2-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(5-ethylpyridin-2-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-[(5-ethyl-2-pyridinyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1963015
• LogD (pH = 7.4): 0.5479453
• Log P: 1.8308388
• 摩尔折射率: 106.3874 cm^3
• 极化性: 41.386776 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 1.61
• LOG S: -1.87
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5