(1S,5R)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 566769
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)C/C=C/c1ccc(cc1)OC)Cc1ncsc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C21H27N3OS/c1-25-21-8-5-17(6-9-21)3-2-10-24-12-18-4-7-20(24)14-23(11-18)13-19-15-26-16-22-19/h2-3,5-6,8-9,15-16,18,20H,4,7,10-14H2,1H3/b3-2+/t18-,20+/m0/s1
• InChIKey: ACCBDZNFPODVDI-QMUYELLFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30248147
• LogD (pH = 7.4): 2.0628288
• Log P: 3.2488306
• 摩尔折射率: 108.5528 cm^3
• 极化性: 41.89957 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.97
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6