(1R,2S,9R)-11-{imidazo[1,2-b]pyridazine-3-carbonyl}-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 699044
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n2c(nc1)cccn2)C(=O)N1C[C@@H]2[C@H]3N(C(=O)CCC3)C[C@@H](C1)C2
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@@H]1C[C@@H]2CN(C1)C(=O)c1cnc2n1nccc2
• InChI: InChI=1S/C18H21N5O2/c24-17-5-1-3-14-13-7-12(10-22(14)17)9-21(11-13)18(25)15-8-19-16-4-2-6-20-23(15)16/h2,4,6,8,12-14H,1,3,5,7,9-11H2/t12?,13?,14-/m0/s1
• InChIKey: WVASDHCGYXZULQ-RUXDESIVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-{imidazo[1,2-b]pyridazine-3-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-{imidazo[1,2-b]pyridazine-3-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1R,5R,11aS)-3-(imidazo[1,2-b]pyridazin-3-ylcarbonyl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15347598
• LogD (pH = 7.4): -0.15341003
• Log P: -0.15340918
• 摩尔折射率: 102.1711 cm^3
• 极化性: 34.5592 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.85
• LOG S: -2.26
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 1