3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 756433
• 分子式: C18H23ClN6O
• 平均质量: 374.86782
• 单一同位素质量: 374.16218707
• SMILES: n1c(n[nH]c1CCC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1)Cl
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C18H23ClN6O/c19-18-21-16(22-23-18)3-4-17(26)25-11-14-1-2-15(25)12-24(10-14)9-13-5-7-20-8-6-13/h5-8,14-15H,1-4,9-12H2,(H,21,22,23)/t14-,15+/m0/s1
• InChIKey: SUYDBMLJCLJFCE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 8.60519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6410986
• LogD (pH = 7.4): 0.09299851
• Log P: 0.44274554
• 摩尔折射率: 101.6949 cm^3
• 极化性: 38.523956 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 1.04
• LOG S: -1.52
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5