3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one

• ChemBase编号: 402477
• 分子式: C21H30FN3O
• 平均质量: 359.4808032
• 单一同位素质量: 359.23729082
• SMILES: N1([C@@H]2C[C@H](C1)CC2)CCC(=O)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccc1F)CCN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H30FN3O/c22-20-5-2-1-4-18(20)16-23-9-3-10-24(13-12-23)21(26)8-11-25-15-17-6-7-19(25)14-17/h1-2,4-5,17,19H,3,6-16H2/t17-,19+/m1/s1
• InChIKey: OVEILPOTRHSUQM-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one
• IUPAC传统名: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one
• 别名: (1S*,4R*)-2-{3-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-3-oxopropyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9856944
• LogD (pH = 7.4): -0.35459766
• Log P: 2.1214025
• 摩尔折射率: 102.6844 cm^3
• 极化性: 39.67366 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.22
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5