(1R,5R)-N-(4-fluorophenyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 750976
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: N1(C(=O)Nc2ccc(F)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C19H26FN3O/c1-14(2)9-10-22-11-15-3-8-18(22)13-23(12-15)19(24)21-17-6-4-16(20)5-7-17/h4-7,9,15,18H,3,8,10-13H2,1-2H3,(H,21,24)/t15-,18-/m1/s1
• InChIKey: SLKOXMAMKBEQEF-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-(4-fluorophenyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N-(4-fluorophenyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N-(4-fluorophenyl)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.705171
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.38772526
• LogD (pH = 7.4): 2.1423802
• Log P: 3.2459166
• 摩尔折射率: 96.5972 cm^3
• 极化性: 36.07929 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.67
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3