(1S,5R)-6-benzyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 665685
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(ncs3)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)Cc1scnc1C
• InChI: InChI=1S/C19H23N3OS/c1-14-18(24-13-20-14)12-21-10-16-7-8-17(11-21)22(19(16)23)9-15-5-3-2-4-6-15/h2-6,13,16-17H,7-12H2,1H3/t16-,17+/m0/s1
• InChIKey: HVSYTFWIRCJBSO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.074964814
• LogD (pH = 7.4): 1.7976903
• Log P: 2.319388
• 摩尔折射率: 96.342 cm^3
• 极化性: 37.300903 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.95
• LOG S: -3.35
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4