(1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(quinolin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 545086
• 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(C2)Cc1cc2c(nccc2)cc1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1[C@H]2C[C@@H](C1=O)N(C2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H20ClN3O2/c1-28-21-7-5-16(10-18(21)23)26-17-11-20(22(26)27)25(13-17)12-14-4-6-19-15(9-14)3-2-8-24-19/h2-10,17,20H,11-13H2,1H3/t17-,20-/m0/s1
• InChIKey: FFDAYRVJWFBVOW-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(quinolin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(quinolin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3-chloro-4-methoxyphenyl)-5-(6-quinolinylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.395592
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.193518
• LogD (pH = 7.4): 3.2271116
• Log P: 3.2836552
• 摩尔折射率: 107.6107 cm^3
• 极化性: 43.248257 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.58
• LOG S: -3.2
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3