(1S,5R)-3-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 863449
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CN(CCOC)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: COCCN(CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C17H26N4O3S/c1-19(5-6-24-2)10-16(22)20-7-13-3-4-15(9-20)21(17(13)23)8-14-11-25-12-18-14/h11-13,15H,3-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: RENDQKYQRNABIR-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[N-(2-methoxyethyl)-N-methylglycyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2277586
• LogD (pH = 7.4): -0.73233396
• Log P: -0.5160057
• 摩尔折射率: 95.5753 cm^3
• 极化性: 37.131695 Å^3

Provided by Chembridge

• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: -1.17
• LOG S: -2.18