1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 591509
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H28N4O/c25-20(17-13-14-5-6-16(17)12-14)23-10-7-15(8-11-23)19-22-21-18-4-2-1-3-9-24(18)19/h5-6,14-17H,1-4,7-13H2/t14-,16+,17-/m1/s1
• InChIKey: FLAUADCVFZLGGC-HYVNUMGLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.610609
• LogD (pH = 7.4): 1.611108
• Log P: 1.6111143
• 摩尔折射率: 100.1147 cm^3
• 极化性: 37.30574 Å^3
• 极化表面积: 51.02 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: 2.25
• LOG S: -3.6
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2