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

• ChemBase编号: 853659
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c12[C@@H]3N([C@H](Cc2nc(c(c1c1ccc(cc1)OCC=C)C#N)N)CC3)C
• Canonical SMILES: C=CCOc1ccc(cc1)c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C21H22N4O/c1-3-10-26-15-7-4-13(5-8-15)19-16(12-22)21(23)24-17-11-14-6-9-18(20(17)19)25(14)2/h3-5,7-8,14,18H,1,6,9-11H2,2H3,(H2,23,24)/t14-,18+/m0/s1
• InChIKey: KWCBXTOIUAYXMS-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-12-methyl-3-[4-(prop-2-en-1-yloxy)phenyl]-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-[4-(prop-2-en-1-yloxy)phenyl]-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,8S*)-4-[4-(allyloxy)phenyl]-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: 19.52177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37880257
• LogD (pH = 7.4): 2.147772
• Log P: 3.1344454
• 摩尔折射率: 103.5546 cm^3
• 极化性: 40.378094 Å^3
• 极化表面积: 75.17 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: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.17
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 4