(1R,5R)-6-(cyclopropylmethyl)-3-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 425336
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: N1(C(=O)c2ncsc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ncsc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C15H21N3OS/c19-15(14-9-20-10-16-14)18-7-12-3-4-13(8-18)17(6-12)5-11-1-2-11/h9-13H,1-8H2/t12-,13-/m1/s1
• InChIKey: NEQMDRLWAAPNLP-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-(1,3-thiazol-4-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5526114
• LogD (pH = 7.4): 0.13383532
• Log P: 1.5136644
• 摩尔折射率: 79.5797 cm^3
• 极化性: 30.56643 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: 1.2
• LOG S: -2.35
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3