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

• ChemBase编号: 716512
• 分子式: C19H17N5
• 平均质量: 315.37178
• 单一同位素质量: 315.14839557
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)C#N)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C19H17N5/c1-24-13-5-6-16(24)18-15(8-13)23-19(22)14(10-21)17(18)12-4-2-3-11(7-12)9-20/h2-4,7,13,16H,5-6,8H2,1H3,(H2,22,23)/t13-,16+/m0/s1
• InChIKey: YYMVRBCGSJNFQT-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.50664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29480872
• LogD (pH = 7.4): 1.4773562
• Log P: 2.416963
• 摩尔折射率: 93.6503 cm^3
• 极化性: 36.24356 Å^3
• 极化表面积: 89.73 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: 3.18
• LOG S: -3.47
• 极化表面积: 89.73 Å^2
• 可自由旋转的化学键: 1