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

• ChemBase编号: 453868
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N12[C@H]([C@H]3CN(c4ncc(c5nc(no5)C)cc4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C19H23N5O2/c1-12-21-19(26-22-12)14-5-6-17(20-8-14)23-9-13-7-15(11-23)16-3-2-4-18(25)24(16)10-13/h5-6,8,13,15-16H,2-4,7,9-11H2,1H3/t13?,15?,16-/m0/s1
• InChIKey: XKLRCGPZALMZFX-BCLQGDPASA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,5R,11aS)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8894144
• LogD (pH = 7.4): 1.9717302
• Log P: 1.9728928
• 摩尔折射率: 108.6335 cm^3
• 极化性: 37.01988 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.84
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2