(1R,6S)-N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 456751
• 分子式: C17H21ClN6O
• 平均质量: 360.84124
• 单一同位素质量: 360.146537
• SMILES: C(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)Nc1c(n2ncnc2)ccc(c1)Cl
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Nc1cc(Cl)ccc1n1cncn1
• InChI: InChI=1S/C17H21ClN6O/c1-22-13-3-4-14(22)9-23(7-6-13)17(25)21-15-8-12(18)2-5-16(15)24-11-19-10-20-24/h2,5,8,10-11,13-14H,3-4,6-7,9H2,1H3,(H,21,25)/t13-,14+/m0/s1
• InChIKey: ZDRQRXRRMKYSLB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1R,6S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1R*,6S*)-N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.138191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3665453
• LogD (pH = 7.4): 0.28493437
• Log P: 1.7605172
• 摩尔折射率: 99.5286 cm^3
• 极化性: 37.37736 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 1.74
• LOG S: -3.32
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2