{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amine

• ChemBase编号: 514403
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNCc2c(nn(c2)CC=C)C)CC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CNC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C18H25N3/c1-3-8-21-12-15(13(2)20-21)11-19-10-14-9-16-4-5-17(14)18(16)6-7-18/h3-5,12,14,16-17,19H,1,6-11H2,2H3/t14-,16-,17-/m1/s1
• InChIKey: DSCWUCSKWFVAAQ-DJIMGWMZSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8280318
• LogD (pH = 7.4): 0.15347713
• Log P: 2.3635201
• 摩尔折射率: 98.7407 cm^3
• 极化性: 33.553776 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.7
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6