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

• ChemBase编号: 759831
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCCn3ncnc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CCCn1cncn1
• InChI: InChI=1S/C16H26N6O2/c1-19(2)16(24)20-8-13-5-6-14(10-20)22(9-13)15(23)4-3-7-21-12-17-11-18-21/h11-14H,3-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: MSEMSXDUIJGQRJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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): -0.8836863
• LogD (pH = 7.4): -0.8834434
• Log P: -0.8834403
• 摩尔折射率: 101.9029 cm^3
• 极化性: 34.19341 Å^3
• 极化表面积: 74.57 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: 4
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.73
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4