(1R,9S)-5-amino-3-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 586098
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cc(c(cc1)O)CC=C
• Canonical SMILES: C=CCc1cc(ccc1O)c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C21H22N4O/c1-3-4-12-9-13(5-8-18(12)26)19-15(11-22)21(23)24-16-10-14-6-7-17(20(16)19)25(14)2/h3,5,8-9,14,17,26H,1,4,6-7,10H2,2H3,(H2,23,24)/t14-,17+/m0/s1
• InChIKey: HUECJBYHQFNQQP-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-3-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,8S*)-4-(3-allyl-4-hydroxyphenyl)-2-amino-10-methyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 7.870189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6342929
• LogD (pH = 7.4): 2.3252277
• Log P: 2.6263633
• 摩尔折射率: 104.1969 cm^3
• 极化性: 40.301292 Å^3
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -3.25
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 3