(1S,5R)-6-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 457243
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4ncsc4)C[C@@H](C2)CC3)n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C18H23N5OS/c24-18(17-15-2-1-3-16(15)20-21-17)23-7-12-4-5-14(23)9-22(6-12)8-13-10-25-11-19-13/h10-12,14H,1-9H2,(H,20,21)/t12-,14+/m0/s1
• InChIKey: MQAQVKMJZLQFQA-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.922731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68296856
• LogD (pH = 7.4): 1.575462
• Log P: 1.6149952
• 摩尔折射率: 98.3282 cm^3
• 极化性: 36.822678 Å^3
• 极化表面积: 65.12 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: 1
• Log P: -0.13
• LOG S: -3.0
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3