5-chloro-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-phenyl-1H-indole

• ChemBase编号: 690576
• 分子式: C21H20ClN3O
• 平均质量: 365.856
• 单一同位素质量: 365.12948996
• SMILES: c1(C(=O)N2[C@H]3C[C@H](N(C3)C)C2)c(c2c([nH]1)ccc(c2)Cl)c1ccccc1
• Canonical SMILES: CN1C[C@@H]2C[C@H]1CN2C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C21H20ClN3O/c1-24-11-16-10-15(24)12-25(16)21(26)20-19(13-5-3-2-4-6-13)17-9-14(22)7-8-18(17)23-20/h2-9,15-16,23H,10-12H2,1H3/t15-,16-/m0/s1
• InChIKey: KAKBATKVAAANAG-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-phenyl-1H-indole
• IUPAC传统名: 5-chloro-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-phenyl-1H-indole
• 别名: 5-chloro-2-{[(1S*,4S*)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]carbonyl}-3-phenyl-1H-indole

理论计算性质

JChem

• Acid pKa: 12.270697
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3850509
• LogD (pH = 7.4): 3.0306118
• Log P: 3.39636
• 摩尔折射率: 104.1217 cm^3
• 极化性: 42.342407 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: 2.0
• LOG S: -3.58
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2