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

• ChemBase编号: 338749
• 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)c1c(cc(cc1)OC)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1C)OC)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C20H22N4O/c1-11-8-13(25-3)5-6-14(11)18-15(10-21)20(22)23-16-9-12-4-7-17(19(16)18)24(12)2/h5-6,8,12,17H,4,7,9H2,1-3H3,(H2,22,23)/t12-,17+/m0/s1
• InChIKey: HTPUVHFWPQNAKD-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(4-methoxy-2-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-2-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-2-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: 19.519312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19103575
• LogD (pH = 7.4): 1.962393
• Log P: 2.916617
• 摩尔折射率: 99.4331 cm^3
• 极化性: 38.689186 Å^3
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 1
• 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