(1R,9S)-5-amino-3-[4-hydroxy-3-methoxy-5-(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: 576439
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cc(c(c(c1)CC=C)O)OC
• Canonical SMILES: C=CCc1cc(cc(c1O)OC)c1c2c(C[C@H]3N([C@@H]2CC3)C)nc(c1C#N)N
• InChI: InChI=1S/C22H24N4O2/c1-4-5-12-8-13(9-18(28-3)21(12)27)19-15(11-23)22(24)25-16-10-14-6-7-17(20(16)19)26(14)2/h4,8-9,14,17,27H,1,5-7,10H2,2-3H3,(H2,24,25)/t14-,17+/m0/s1
• InChIKey: ZQAUDFYVBJIZCC-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-[4-hydroxy-3-methoxy-5-(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-methoxy-5-(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-hydroxy-5-methoxyphenyl)-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: 8.775046
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5283448
• LogD (pH = 7.4): 2.2745602
• Log P: 2.6624858
• 摩尔折射率: 110.6601 cm^3
• 极化性: 42.801407 Å^3
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.68
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 4