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

• ChemBase编号: 654784
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c12c(c3c[nH]c4c3ccc(c4)C)c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]c3c1ccc(c3)C)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C21H21N5/c1-11-3-5-13-15(10-24-16(13)7-11)19-14(9-22)21(23)25-17-8-12-4-6-18(20(17)19)26(12)2/h3,5,7,10,12,18,24H,4,6,8H2,1-2H3,(H2,23,25)/t12-,18+/m0/s1
• InChIKey: NJKGQEVAPHPXGH-KPZWWZAWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-12-methyl-3-(6-methyl-1H-indol-3-yl)-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-12-methyl-3-(6-methyl-1H-indol-3-yl)-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,8S*)-2-amino-10-methyl-4-(6-methyl-1H-indol-3-yl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.578631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2613236
• LogD (pH = 7.4): 2.0042784
• Log P: 3.1730502
• 摩尔折射率: 104.0564 cm^3
• 极化性: 41.446095 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.48
• LOG S: -3.93
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 1