(1S,4S)-2-(2,3-dihydro-1H-inden-5-yl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 730087
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1cnccc1)c1cc2c(cc1)CCC2
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccc3c(c1)CCC3)CN2Cc1cccnc1
• InChI: InChI=1S/C20H21N3O/c24-20-19-10-18(13-22(19)12-14-3-2-8-21-11-14)23(20)17-7-6-15-4-1-5-16(15)9-17/h2-3,6-9,11,18-19H,1,4-5,10,12-13H2/t18-,19-/m0/s1
• InChIKey: SWDOSUMMVOZFQE-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2,3-dihydro-1H-inden-5-yl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2,3-dihydro-1H-inden-5-yl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2,3-dihydro-1H-inden-5-yl)-5-(3-pyridinylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.39605
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7182733
• LogD (pH = 7.4): 2.4449499
• Log P: 2.4696403
• 摩尔折射率: 93.1457 cm^3
• 极化性: 35.97754 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -2.32
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3