5-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 618683
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H19N7O/c26-17(13-3-5-15-16(8-13)22-23-21-15)25-10-12-2-4-14(25)11-24(9-12)18-19-6-1-7-20-18/h1,3,5-8,12,14H,2,4,9-11H2,(H,21,22,23)/t12-,14+/m0/s1
• InChIKey: GSUGAQDQQWKBSM-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole
• 别名: 5-{[(1S*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.204919
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6598859
• LogD (pH = 7.4): 1.6012868
• Log P: 1.6628762
• 摩尔折射率: 97.9102 cm^3
• 极化性: 36.988007 Å^3
• 极化表面积: 90.9 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: 1
• Log P: 1.44
• LOG S: -2.98
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 2