3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(1-ethyl-1H-1,2,3-triazol-4-yl)benzamide

• ChemBase编号: 762617
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(nnn(c1)CC)NC(=O)c1cc(CN2C[C@@H]3N[C@H](C2)CC3)ccc1
• Canonical SMILES: CCn1nnc(c1)NC(=O)c1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C18H24N6O/c1-2-24-12-17(21-22-24)20-18(25)14-5-3-4-13(8-14)9-23-10-15-6-7-16(11-23)19-15/h3-5,8,12,15-16,19H,2,6-7,9-11H2,1H3,(H,20,25)/t15-,16+
• InChIKey: RAUNWHIBIZFADO-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(1-ethyl-1H-1,2,3-triazol-4-yl)benzamide
• IUPAC传统名: 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(1-ethyl-1,2,3-triazol-4-yl)benzamide
• 别名: 3-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-ylmethyl]-N-(1-ethyl-1H-1,2,3-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.951341
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2361914
• LogD (pH = 7.4): -0.67787963
• Log P: 1.9941803
• 摩尔折射率: 110.0935 cm^3
• 极化性: 36.95955 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.5
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5