N-{3-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl}-4-fluorobenzamide

• ChemBase编号: 411357
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)C(=O)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)CCNC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H24FN3O2/c1-21(2)9-14-15-10-22(11-16(14)15)17(23)7-8-20-18(24)12-3-5-13(19)6-4-12/h3-6,14-16H,7-11H2,1-2H3,(H,20,24)/t14-,15-,16+
• InChIKey: XFHQLBFSKIZIFM-PHZGNYQRSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl}-4-fluorobenzamide
• IUPAC传统名: N-{3-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl}-4-fluorobenzamide
• 别名: N-(3-{(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}-3-oxopropyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.760628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9799726
• LogD (pH = 7.4): -1.710517
• Log P: 0.41015896
• 摩尔折射率: 90.8572 cm^3
• 极化性: 34.382893 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.74
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6