(1S,5R)-N-[(3-fluorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 752990
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: N1(C(=O)NCc2cc(F)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H25FN4O/c22-19-3-1-2-17(10-19)11-24-21(27)26-14-18-4-5-20(26)15-25(13-18)12-16-6-8-23-9-7-16/h1-3,6-10,18,20H,4-5,11-15H2,(H,24,27)/t18-,20+/m0/s1
• InChIKey: HNPRYNOAVWELCZ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-[(3-fluorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-[(3-fluorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(3-fluorobenzyl)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.369496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35206437
• LogD (pH = 7.4): 1.4114041
• Log P: 2.0983758
• 摩尔折射率: 102.9889 cm^3
• 极化性: 39.50113 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.99
• LOG S: -2.29
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4