(1S,5R)-3-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 547081
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C16H22N4O3/c1-3-8-20-12-5-4-11(15(20)22)9-19(10-12)16(23)13-6-7-14(21)18(2)17-13/h6-7,11-12H,3-5,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: WKQHYTFFIQIXFC-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-methyl-6-oxopyridazine-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]-6-propyl-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): 0.16378176
• LogD (pH = 7.4): 0.16378221
• Log P: 0.16378221
• 摩尔折射率: 85.5619 cm^3
• 极化性: 32.187393 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.07
• LOG S: -1.92
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3