N-{4-[(1R,9S)-5-amino-4-cyano-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-yl]phenyl}acetamide

• ChemBase编号: 606601
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CCC2)C)N)C#N)c1ccc(NC(=O)C)cc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)NC(=O)C)[C@H]1CCC[C@@H](C2)N1C
• InChI: InChI=1S/C21H23N5O/c1-12(27)24-14-8-6-13(7-9-14)19-16(11-22)21(23)25-17-10-15-4-3-5-18(20(17)19)26(15)2/h6-9,15,18H,3-5,10H2,1-2H3,(H2,23,25)(H,24,27)/t15-,18+/m0/s1
• InChIKey: WLTALCGKDIAYFO-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(1R,9S)-5-amino-4-cyano-13-methyl-6,13-diazatricyclo[7.3.1.0^2,^7]trideca-2,4,6-trien-3-yl]phenyl}acetamide
• IUPAC传统名: N-{4-[(1R,9S)-5-amino-4-cyano-13-methyl-6,13-diazatricyclo[7.3.1.0^2,^7]trideca-2,4,6-trien-3-yl]phenyl}acetamide
• 别名: N-{4-[(5R*,9S*)-2-amino-3-cyano-11-methyl-5,6,7,8,9,10-hexahydro-5,9-epiminocycloocta[b]pyridin-4-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.170789
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22919784
• LogD (pH = 7.4): 1.5358856
• Log P: 2.243146
• 摩尔折射率: 107.3927 cm^3
• 极化性: 41.118732 Å^3
• 极化表面积: 95.04 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: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.52
• 极化表面积: 95.04 Å^2
• 可自由旋转的化学键: 2