(1R,2R,6S,7S)-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 325492
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: N1(C(=O)c2sc(nc2)CN2CCCC2)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C18H25N3OS/c22-18(16-8-19-17(23-16)11-20-5-1-2-6-20)21-9-14-12-3-4-13(7-12)15(14)10-21/h8,12-15H,1-7,9-11H2/t12-,13+,14-,15+
• InChIKey: SKOICCIYUAARCB-NMWPEEMBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.65668994
• LogD (pH = 7.4): 1.6566225
• Log P: 1.7097293
• 摩尔折射率: 91.911 cm^3
• 极化性: 35.359898 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.19
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3