2-(2H-1,2,3-benzotriazol-2-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 764047
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H25N5O/c25-19(13-24-20-17-3-1-2-4-18(17)21-24)23-11-15-7-8-16(12-23)22(10-15)9-14-5-6-14/h1-4,14-16H,5-13H2/t15-,16-/m1/s1
• InChIKey: HYSVUMUAGUTYKW-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 2-{2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-2H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4662347
• LogD (pH = 7.4): 0.051443413
• Log P: 1.8027589
• 摩尔折射率: 107.1099 cm^3
• 极化性: 38.255566 Å^3
• 极化表面积: 54.26 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: 3.08
• LOG S: -4.3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4