methyl 4-[(1R,9S)-5-amino-4-cyano-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-3-yl]thiophene-2-carboxylate

• ChemBase编号: 478831
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c12c(c3cc(sc3)C(=O)OC)c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N
• Canonical SMILES: COC(=O)c1scc(c1)c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C18H18N4O2S/c1-22-10-3-4-13(22)16-12(6-10)21-17(20)11(7-19)15(16)9-5-14(25-8-9)18(23)24-2/h5,8,10,13H,3-4,6H2,1-2H3,(H2,20,21)/t10-,13+/m0/s1
• InChIKey: SQQKUUCEJNSKIX-GXFFZTMASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.471468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29131818
• LogD (pH = 7.4): 1.998023
• Log P: 2.477225
• 摩尔折射率: 96.8439 cm^3
• 极化性: 37.49403 Å^3
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.33
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 3