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

• ChemBase编号: 816594
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)N1C)OC
• InChI: InChI=1S/C20H22N4O2/c1-24-11-4-6-16(24)19-15(8-11)23-20(22)14(10-21)18(19)13-9-12(25-2)5-7-17(13)26-3/h5,7,9,11,16H,4,6,8H2,1-3H3,(H2,22,23)/t11-,16+/m0/s1
• InChIKey: IIJMJFXYHGXUDK-MEDUHNTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-10-methyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.421383
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2693749
• LogD (pH = 7.4): 1.4995459
• Log P: 2.2455242
• 摩尔折射率: 100.8551 cm^3
• 极化性: 39.431644 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.21
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 3