(1H-imidazol-2-ylmethyl)(methyl){[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine

• ChemBase编号: 553439
• 分子式: C15H23N3
• 平均质量: 245.36322
• 单一同位素质量: 245.18919775
• SMILES: n1c([nH]cc1)CN(CC1=CC[C@@H](C(=C)C)CC1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C15H23N3/c1-12(2)14-6-4-13(5-7-14)10-18(3)11-15-16-8-9-17-15/h4,8-9,14H,1,5-7,10-11H2,2-3H3,(H,16,17)/t14-/m1/s1
• InChIKey: XKCNNQFIBCZGQM-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl){[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl){[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine
• 别名: (1H-imidazol-2-ylmethyl){[(4S)-4-isopropenylcyclohex-1-en-1-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 12.618478
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.93773377
• LogD (pH = 7.4): 2.1750894
• Log P: 2.3269575
• 摩尔折射率: 76.8762 cm^3
• 极化性: 29.583782 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -2.66
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5