(1S,4S)-2-(3-chlorophenyl)-5-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 405828
• 分子式: C22H20ClN3O2
• 平均质量: 393.8661
• 单一同位素质量: 393.12440458
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C(=O)Cc1c([nH]c3c1cccc3)C)C2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H20ClN3O2/c1-13-18(17-7-2-3-8-19(17)24-13)11-21(27)25-12-16-10-20(25)22(28)26(16)15-6-4-5-14(23)9-15/h2-9,16,20,24H,10-12H2,1H3/t16-,20-/m0/s1
• InChIKey: BFADPDBTMMLFIR-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-chlorophenyl)-5-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3-chlorophenyl)-5-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3-chlorophenyl)-5-[(2-methyl-1H-indol-3-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.129976
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.918756
• LogD (pH = 7.4): 2.918756
• Log P: 2.918756
• 摩尔折射率: 107.8429 cm^3
• 极化性: 42.582527 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.79
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3