methyl[(3-methylpyridin-4-yl)methyl]{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine

• ChemBase编号: 572260
• 分子式: C18H26N2
• 平均质量: 270.41244
• 单一同位素质量: 270.20959884
• SMILES: C(=C)([C@@H]1CC=C(CN(Cc2c(cncc2)C)C)CC1)C
• Canonical SMILES: CN(Cc1ccncc1C)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C18H26N2/c1-14(2)17-7-5-16(6-8-17)12-20(4)13-18-9-10-19-11-15(18)3/h5,9-11,17H,1,6-8,12-13H2,2-4H3/t17-/m1/s1
• InChIKey: ZWPTYYMKZCDRTN-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylpyridin-4-yl)methyl]{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine
• IUPAC传统名: methyl[(3-methylpyridin-4-yl)methyl]{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine
• 别名: 1-[(4S)-4-isopropenylcyclohex-1-en-1-yl]-N-methyl-N-[(3-methylpyridin-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.77185357
• LogD (pH = 7.4): 2.5231528
• Log P: 3.66801
• 摩尔折射率: 87.4787 cm^3
• 极化性: 33.676964 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 4.42
• LOG S: -2.64
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5