N-{3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}methanesulfonamide

• ChemBase编号: 403343
• 分子式: C18H26FN3O3S
• 平均质量: 383.4807432
• 单一同位素质量: 383.16789093
• SMILES: N1(C(=O)CCNS(=O)(=O)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C18H26FN3O3S/c1-26(24,25)20-9-8-18(23)22-12-15-4-7-17(22)13-21(11-15)10-14-2-5-16(19)6-3-14/h2-3,5-6,15,17,20H,4,7-13H2,1H3/t15-,17+/m0/s1
• InChIKey: LHRBLXBLUOAKGV-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}methanesulfonamide
• IUPAC传统名: N-{3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}methanesulfonamide
• 别名: N-{3-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-3-oxopropyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.2182255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1668077
• LogD (pH = 7.4): -0.39975956
• Log P: 0.3282129
• 摩尔折射率: 98.0637 cm^3
• 极化性: 38.73159 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.94
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5