4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 415223
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: C12(N(CCN(C1)Cc1cnc(N(C)C)cc1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C21H33N5O/c1-5-11-26-12-10-21(9-8-20(26)27)17-25(14-13-24(21)4)16-18-6-7-19(22-15-18)23(2)3/h5-7,15H,1,8-14,16-17H2,2-4H3
• InChIKey: ZQVPVIBQTJOLTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7092491
• LogD (pH = 7.4): 0.044151288
• Log P: 1.4938782
• 摩尔折射率: 112.0095 cm^3
• 极化性: 42.597008 Å^3
• 极化表面积: 42.92 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: 1.3
• LOG S: -3.02
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 5