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

• ChemBase编号: 513790
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cc(c(cc1)O)O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)O)O)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C18H18N4O2/c1-22-10-3-4-13(22)17-12(7-10)21-18(20)11(8-19)16(17)9-2-5-14(23)15(24)6-9/h2,5-6,10,13,23-24H,3-4,7H2,1H3,(H2,20,21)/t10-,13+/m0/s1
• InChIKey: YKLVVDBZXCHBMD-GXFFZTMASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.62407
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.72877073
• LogD (pH = 7.4): 0.99591243
• Log P: 1.3417448
• 摩尔折射率: 91.8905 cm^3
• 极化性: 35.59562 Å^3
• 极化表面积: 106.4 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: 5
• 质子供体: 3
• Log P: 1.71
• LOG S: -1.69
• 极化表面积: 106.4 Å^2
• 可自由旋转的化学键: 1