(1S,5R)-3-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 501714
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCC3=NNC(=O)CC3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C17H26N4O3/c1-2-9-21-14-6-3-12(17(21)24)10-20(11-14)16(23)8-5-13-4-7-15(22)19-18-13/h12,14H,2-11H2,1H3,(H,19,22)/t12-,14+/m0/s1
• InChIKey: BNVAGWOVGOXIPO-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32008278
• LogD (pH = 7.4): -0.32004052
• Log P: -0.32002723
• 摩尔折射率: 88.6936 cm^3
• 极化性: 34.26613 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.11
• LOG S: -2.0
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 5