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

• ChemBase编号: 724433
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: n1c(n[nH]c1CCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1)Cl
• Canonical SMILES: Clc1n[nH]c(n1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H24ClN5O/c20-19-21-17(22-23-19)8-9-18(26)25-12-15-6-7-16(13-25)24(11-15)10-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,21,22,23)/t15-,16-/m1/s1
• InChIKey: ODKOOHZBYBGOCA-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.166591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7103217
• LogD (pH = 7.4): 0.9836248
• Log P: 1.4034355
• 摩尔折射率: 103.8518 cm^3
• 极化性: 39.401897 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.09
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5