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

• ChemBase编号: 639216
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: C(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)Nc1ccc(n2ncnc2)cc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Nc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C17H22N6O/c1-21-14-6-7-16(21)10-22(9-8-14)17(24)20-13-2-4-15(5-3-13)23-12-18-11-19-23/h2-5,11-12,14,16H,6-10H2,1H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: YPJHQPVNJVONDR-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9978833
• LogD (pH = 7.4): -0.36551487
• Log P: 1.1564726
• 摩尔折射率: 94.7238 cm^3
• 极化性: 35.49497 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: 0.71
• LOG S: -2.19
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2