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

• ChemBase编号: 578608
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)OCC(=O)N)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C20H21N5O2/c1-25-12-5-6-16(25)19-15(8-12)24-20(23)14(9-21)18(19)11-3-2-4-13(7-11)27-10-17(22)26/h2-4,7,12,16H,5-6,8,10H2,1H3,(H2,22,26)(H2,23,24)/t12-,16+/m0/s1
• InChIKey: DTUNTTKJODKIOU-BLLLJJGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.245501
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6699898
• LogD (pH = 7.4): 0.099940054
• Log P: 1.0742363
• 摩尔折射率: 102.2987 cm^3
• 极化性: 39.954674 Å^3
• 极化表面积: 118.26 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: 5
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.39
• 极化表面积: 118.26 Å^2
• 可自由旋转的化学键: 4