1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 854624
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: C1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)(CC1)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C19H24FN3O2/c20-15-4-1-13(2-5-15)9-22-10-14-3-6-16(12-22)23(11-14)18(25)19(7-8-19)17(21)24/h1-2,4-5,14,16H,3,6-12H2,(H2,21,24)/t14-,16+/m0/s1
• InChIKey: REPFRBKYWIEHHK-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.958815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.99116087
• LogD (pH = 7.4): 0.76585585
• Log P: 1.422005
• 摩尔折射率: 92.3994 cm^3
• 极化性: 35.707764 Å^3
• 极化表面积: 66.64 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: 0.49
• LOG S: -2.14
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4