(1S,5R)-3-[(2-chloro-5-fluorophenyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 618694
• 分子式: C20H21ClFN3O
• 平均质量: 373.8516432
• 单一同位素质量: 373.13571821
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(ccc(c3)F)Cl)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)Cl
• InChI: InChI=1S/C20H21ClFN3O/c21-19-7-5-16(22)9-15(19)11-24-10-14-4-6-18(13-24)25(20(14)26)12-17-3-1-2-8-23-17/h1-3,5,7-9,14,18H,4,6,10-13H2/t14-,18+/m0/s1
• InChIKey: JWXGFTBCVLOYMB-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-chloro-5-fluorophenyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2-chloro-5-fluorophenyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-chloro-5-fluorobenzyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8789804
• LogD (pH = 7.4): 2.9453614
• Log P: 3.0073316
• 摩尔折射率: 99.1001 cm^3
• 极化性: 38.408512 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.66
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4