1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 674892
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)sc(nc1)CN1CCCC1
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C18H26N4O2S/c1-13(23)21-9-14-4-5-15(11-21)22(10-14)18(24)16-8-19-17(25-16)12-20-6-2-3-7-20/h8,14-15H,2-7,9-12H2,1H3/t14-,15+/m0/s1
• InChIKey: PYOBPIAYNAVFOY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}-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): -0.92503494
• LogD (pH = 7.4): 0.073960245
• Log P: 0.12693119
• 摩尔折射率: 97.4757 cm^3
• 极化性: 37.332687 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.24
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3