(1R,9S)-5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 396879
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CCC2)C)N)C#N)c1cc2c(OCCO2)cc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc3c(c1)OCCO3)[C@H]1CCC[C@@H](C2)N1C
• InChI: InChI=1S/C21H22N4O2/c1-25-13-3-2-4-16(25)20-15(10-13)24-21(23)14(11-22)19(20)12-5-6-17-18(9-12)27-8-7-26-17/h5-6,9,13,16H,2-4,7-8,10H2,1H3,(H2,23,24)/t13-,16+/m0/s1
• InChIKey: JGAQUYGSCKXIRY-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-methyl-6,13-diazatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-methyl-6,13-diazatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,9S*)-2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-5,6,7,8,9,10-hexahydro-5,9-epiminocycloocta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.511353
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.056885943
• LogD (pH = 7.4): 1.8207319
• Log P: 2.518568
• 摩尔折射率: 103.4871 cm^3
• 极化性: 40.53858 Å^3
• 极化表面积: 84.4 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: 1
• Log P: 3.08
• LOG S: -3.73
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 1