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

• ChemBase编号: 722607
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1c2c(c(cc1)O)cccc2
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c3c1cccc3)O)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C22H20N4O/c1-26-12-6-8-18(26)21-17(10-12)25-22(24)16(11-23)20(21)15-7-9-19(27)14-5-3-2-4-13(14)15/h2-5,7,9,12,18,27H,6,8,10H2,1H3,(H2,24,25)/t12-,18+/m0/s1
• InChIKey: FEYBZTRHEFIKBY-KPZWWZAWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(4-hydroxynaphthalen-1-yl)-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-hydroxynaphthalen-1-yl)-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-hydroxy-1-naphthyl)-10-methyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.151873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35299987
• LogD (pH = 7.4): 2.0600147
• Log P: 2.474652
• 摩尔折射率: 106.3598 cm^3
• 极化性: 42.57873 Å^3
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.55
• LOG S: -3.51
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 1