(1R,2S,9R)-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 574230
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(N2C[C@@H]3[C@H]4N(C(=O)CCC4)C[C@@H](C2)C3)onc1c1ccccc1
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@@H]1C[C@@H]2CN(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c24-17-8-4-7-16-15-9-13(11-23(16)17)10-22(12-15)19-20-18(21-25-19)14-5-2-1-3-6-14/h1-3,5-6,13,15-16H,4,7-12H2/t13?,15?,16-/m0/s1
• InChIKey: MEHSFTPFWMLIFB-BCLQGDPASA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1R,5R,11aS)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)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): 3.0600982
• LogD (pH = 7.4): 3.0600998
• Log P: 3.0600998
• 摩尔折射率: 105.6353 cm^3
• 极化性: 36.132893 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.9
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2