(1R,3s,6r,8S)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 729686
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1[C@H]2C[C@H]3C[C@@H](C2)C[C@H](C1)C3
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C18H26N4O/c23-18(17-20-19-16-4-2-1-3-5-21(16)17)22-11-14-7-12-6-13(8-14)10-15(22)9-12/h12-15H,1-11H2/t12-,13+,14+,15-
• InChIKey: VGPUEEQXPCBWEZ-PYHGIMPFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3s,6r,8S*)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8336958
• LogD (pH = 7.4): 1.8337644
• Log P: 1.8337653
• 摩尔折射率: 90.0619 cm^3
• 极化性: 33.672184 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.39
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 1