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

• ChemBase编号: 575495
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: N1(C(=O)CCc2c(ncs2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C21H27N3OS/c1-16-20(26-15-22-16)9-10-21(25)24-13-18-7-8-19(24)14-23(12-18)11-17-5-3-2-4-6-17/h2-6,15,18-19H,7-14H2,1H3/t18-,19+/m0/s1
• InChIKey: JFGQMFHEORAGCN-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: (1S*,5R*)-3-benzyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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): -0.3206787
• LogD (pH = 7.4): 1.3586454
• Log P: 2.7602534
• 摩尔折射率: 105.8043 cm^3
• 极化性: 40.983932 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: 2.81
• LOG S: -4.29
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5