(1R,5R)-N,N-dimethyl-6-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 539610
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3nc(sc3)c3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1csc(n1)c1ccccc1)N(C)C
• InChI: InChI=1S/C20H26N4OS/c1-22(2)20(25)24-11-15-8-9-18(13-24)23(10-15)12-17-14-26-19(21-17)16-6-4-3-5-7-16/h3-7,14-15,18H,8-13H2,1-2H3/t15-,18-/m1/s1
• InChIKey: CDVRBXZYIIILAF-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.91756326
• LogD (pH = 7.4): 2.2888625
• Log P: 2.4375842
• 摩尔折射率: 115.0013 cm^3
• 极化性: 41.044876 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.8
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3