1-[(1R,5R)-6-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 472342
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C19H24ClN3O/c1-12-16-4-3-5-17(20)19(16)21-18(12)11-23-9-14-6-7-15(23)10-22(8-14)13(2)24/h3-5,14-15,21H,6-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: HXOFUJKNBWXRDB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 15.675428
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.58875346
• LogD (pH = 7.4): 2.2699802
• Log P: 2.6949718
• 摩尔折射率: 97.5534 cm^3
• 极化性: 38.868923 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.63
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2