1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 373910
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: N1([C@H]2C[C@H](N(C2)Cc2ccccc2)C1)C(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1CN2Cc1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C19H23N3OS/c1-14-18(24-13-20-14)7-8-19(23)22-12-16-9-17(22)11-21(16)10-15-5-3-2-4-6-15/h2-6,13,16-17H,7-12H2,1H3/t16-,17-/m0/s1
• InChIKey: RHXRCTUEGQRHKV-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: (1S,4S)-2-benzyl-5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,5-diazabicyclo[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): 0.08282034
• LogD (pH = 7.4): 1.7673758
• Log P: 2.1981363
• 摩尔折射率: 96.2197 cm^3
• 极化性: 37.3012 Å^3
• 极化表面积: 36.44 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: 1.91
• LOG S: -3.32
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5