(1S,5R)-6-(cyclopropylmethyl)-3-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 743105
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(n4cnnc4)ccc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C20H23N5O2/c26-19(15-2-1-3-17(8-15)24-12-21-22-13-24)23-10-16-6-7-18(11-23)25(20(16)27)9-14-4-5-14/h1-3,8,12-14,16,18H,4-7,9-11H2/t16-,18+/m0/s1
• InChIKey: KAJMHUMPMPIRSL-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[3-(1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6120616
• LogD (pH = 7.4): 0.6121964
• Log P: 0.6121981
• 摩尔折射率: 112.5811 cm^3
• 极化性: 38.656933 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.31
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4