1-methyl-4-[(3-methylpyridin-4-yl)methyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 632401
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: C12(N(CCN(C1)Cc1c(cncc1)C)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccncc1C
• InChI: InChI=1S/C20H30N4O/c1-4-10-24-11-8-20(7-5-19(24)25)16-23(13-12-22(20)3)15-18-6-9-21-14-17(18)2/h4,6,9,14H,1,5,7-8,10-13,15-16H2,2-3H3
• InChIKey: YYUZPMVVCAVDTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(3-methylpyridin-4-yl)methyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[(3-methylpyridin-4-yl)methyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-[(3-methylpyridin-4-yl)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): -1.8824726
• LogD (pH = 7.4): -0.20289965
• Log P: 1.3047982
• 摩尔折射率: 102.3086 cm^3
• 极化性: 39.542553 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 1.07
• LOG S: -1.31
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4