(1S,5R)-3-(6-methylpyridazin-3-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 630955
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: N1(C(=O)[C@@H]2CN(c3nnc(cc3)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Cc1ccc(nn1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C18H21N5O/c1-13-5-8-17(21-20-13)22-10-14-6-7-16(12-22)23(18(14)24)11-15-4-2-3-9-19-15/h2-5,8-9,14,16H,6-7,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: JJPUEKMVTCEUMM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(6-methylpyridazin-3-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(6-methylpyridazin-3-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(6-methyl-3-pyridazinyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.90560544
• LogD (pH = 7.4): 0.9549675
• Log P: 0.9556173
• 摩尔折射率: 92.5762 cm^3
• 极化性: 34.62885 Å^3
• 极化表面积: 62.22 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: -0.04
• LOG S: -1.53
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3