3-({7-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine

• ChemBase编号: 835415
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(nnc1CCN(C(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2)Cc1cnccc1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C20H23N5O/c26-20(17-11-14-3-4-16(17)10-14)24-7-5-18-22-23-19(25(18)9-8-24)12-15-2-1-6-21-13-15/h1-4,6,13-14,16-17H,5,7-12H2/t14-,16+,17-/m1/s1
• InChIKey: BNVAOQUJKPRKFS-HYVNUMGLSA-N

名称和登记号

名称

• IUPAC标准名: 3-({7-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine
• IUPAC传统名: 3-({7-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine
• 别名: 7-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-3-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42484844
• LogD (pH = 7.4): 0.57950246
• Log P: 0.58200186
• 摩尔折射率: 101.0155 cm^3
• 极化性: 37.60114 Å^3
• 极化表面积: 63.91 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: 0.82
• LOG S: -1.15
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3