5-phenyl-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1,2,4-triazin-3-amine

• ChemBase编号: 425916
• 分子式: C19H20N4
• 平均质量: 304.3889
• 单一同位素质量: 304.16879666
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNc2nc(cnn2)c2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)c1cnnc(n1)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C19H20N4/c1-2-4-13(5-3-1)17-12-21-23-18(22-17)20-11-14-10-15-6-7-16(14)19(15)8-9-19/h1-7,12,14-16H,8-11H2,(H,20,22,23)/t14-,15-,16-/m1/s1
• InChIKey: MRGOXBKDQFTUCX-BZUAXINKSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-phenyl-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1,2,4-triazin-3-amine
• 别名: 5-phenyl-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.788168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.795917
• LogD (pH = 7.4): 2.796049
• Log P: 2.7960508
• 摩尔折射率: 94.2667 cm^3
• 极化性: 35.772575 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -4.98
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4