(1R,5R)-N,N-dimethyl-6-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 745754
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(c1)n1cnnc1)N(C)C
• InChI: InChI=1S/C19H24N6O2/c1-22(2)19(27)23-9-14-6-7-17(11-23)25(10-14)18(26)15-4-3-5-16(8-15)24-12-20-21-13-24/h3-5,8,12-14,17H,6-7,9-11H2,1-2H3/t14-,17+/m0/s1
• InChIKey: AOJCVCSUSYKRJR-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[3-(1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16827863
• LogD (pH = 7.4): -0.16814397
• Log P: -0.16814226
• 摩尔折射率: 113.7072 cm^3
• 极化性: 38.687786 Å^3
• 极化表面积: 74.57 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: 0
• Log P: 0.11
• LOG S: -3.29
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 2