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

• ChemBase编号: 332202
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)C(=O)CCCn1ncnc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCCn1cncn1
• InChI: InChI=1S/C17H28N6O2/c1-20(2)17(25)11-21-8-14-5-6-15(10-21)23(9-14)16(24)4-3-7-22-13-18-12-19-22/h12-15H,3-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: KLYAJMYOGGELPQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1074784
• LogD (pH = 7.4): -1.465694
• Log P: -1.1057484
• 摩尔折射率: 106.8618 cm^3
• 极化性: 36.402626 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.78
• LOG S: -2.38
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6