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

• ChemBase编号: 658642
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: N1(C(=O)CCOCC)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: CCOCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C16H25N3O2S/c1-2-21-6-5-16(20)19-8-13-3-4-15(19)10-18(7-13)9-14-11-22-12-17-14/h11-13,15H,2-10H2,1H3/t13-,15+/m0/s1
• InChIKey: AHENIIJZLGZVMZ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-(3-ethoxypropanoyl)-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): -0.66090715
• LogD (pH = 7.4): 0.60769314
• Log P: 0.7187065
• 摩尔折射率: 87.331 cm^3
• 极化性: 34.034134 Å^3
• 极化表面积: 45.67 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: 0.67
• LOG S: -2.13
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6