(1R,5R)-3-benzoyl-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 626264
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3sc(nc3CC)C)C[C@H](C1)CC2
• Canonical SMILES: CCc1nc(sc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)C
• InChI: InChI=1S/C21H27N3OS/c1-3-19-20(26-15(2)22-19)14-23-11-16-9-10-18(23)13-24(12-16)21(25)17-7-5-4-6-8-17/h4-8,16,18H,3,9-14H2,1-2H3/t16-,18-/m1/s1
• InChIKey: QYDIWNMNGBRJJI-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.570573
• LogD (pH = 7.4): 2.3439002
• Log P: 3.15912
• 摩尔折射率: 106.0655 cm^3
• 极化性: 40.686256 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: 2.5
• LOG S: -4.03
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4