(1R,2S,9R)-11-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 754399
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nc(n2c1cccc2)C)CN1C[C@@H]2[C@H]3N(C(=O)CCC3)C[C@H](C2)C1
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@H]1CN(C[C@H]2C1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C20H26N4O/c1-14-21-17(19-5-2-3-8-23(14)19)13-22-10-15-9-16(12-22)18-6-4-7-20(25)24(18)11-15/h2-3,5,8,15-16,18H,4,6-7,9-13H2,1H3/t15?,16?,18-/m0/s1
• InChIKey: JHWWPYFIXOUXFF-HTWSVDAQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (5R,11aS)-3-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9275215
• LogD (pH = 7.4): -0.47452518
• Log P: 0.5329637
• 摩尔折射率: 98.4461 cm^3
• 极化性: 38.36757 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.37
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2