(1S,2S,9R)-11-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 454889
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N12[C@H]([C@@H]3CN(C(=O)c4cc(n5cnnc5)ccc4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1C[C@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C20H23N5O2/c26-19-6-2-5-18-16-7-14(10-25(18)19)9-23(11-16)20(27)15-3-1-4-17(8-15)24-12-21-22-13-24/h1,3-4,8,12-14,16,18H,2,5-7,9-11H2/t14?,16?,18-/m0/s1
• InChIKey: ALIDMZWRBULNSD-PVARCSIZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9R)-11-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1S,2S,9R)-11-[3-(1,2,4-triazol-4-yl)benzoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,2S,9R)-11-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.049439307
• LogD (pH = 7.4): 0.049574
• Log P: 0.049575716
• 摩尔折射率: 112.7426 cm^3
• 极化性: 38.656944 Å^3
• 极化表面积: 71.33 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: -0.52
• LOG S: -2.73
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2