(1R,9S)-5-amino-3-(4-methoxy-3-methylphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 385038
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cc(c(cc1)OC)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)C)OC)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C20H22N4O/c1-11-8-12(4-7-17(11)25-3)18-14(10-21)20(22)23-15-9-13-5-6-16(19(15)18)24(13)2/h4,7-8,13,16H,5-6,9H2,1-3H3,(H2,22,23)/t13-,16+/m0/s1
• InChIKey: YADHADQHKOTMGR-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(4-methoxy-3-methylphenyl)-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-methoxy-3-methylphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,8S*)-2-amino-4-(4-methoxy-3-methylphenyl)-10-methyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.521328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1413298
• LogD (pH = 7.4): 1.9083315
• Log P: 2.916617
• 摩尔折射率: 99.4331 cm^3
• 极化性: 38.690205 Å^3
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.78
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 2