(1S,5R)-6-propyl-3-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 647950
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C(=O)CCCn1ncnc1)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C16H25N5O2/c1-2-7-21-14-6-5-13(16(21)23)9-19(10-14)15(22)4-3-8-20-12-17-11-18-20/h11-14H,2-10H2,1H3/t13-,14+/m0/s1
• InChIKey: GSZPDJLJXWIFEO-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0045925668
• LogD (pH = 7.4): -0.0043499954
• Log P: -0.0043469016
• 摩尔折射率: 98.1074 cm^3
• 极化性: 33.039772 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -0.05
• LOG S: -2.8
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6