(1S,5R)-3-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 363299
• 分子式: C16H18ClN5O2S
• 平均质量: 379.86442
• 单一同位素质量: 379.08697352
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)n(ncc1Cl)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C16H18ClN5O2S/c1-20-14(13(17)4-19-20)16(24)21-5-10-2-3-12(7-21)22(15(10)23)6-11-8-25-9-18-11/h4,8-10,12H,2-3,5-7H2,1H3/t10-,12+/m0/s1
• InChIKey: XSENSWSCTUKWOX-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-chloro-2-methylpyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44540608
• LogD (pH = 7.4): 0.44554982
• Log P: 0.44555163
• 摩尔折射率: 105.359 cm^3
• 极化性: 35.675514 Å^3
• 极化表面积: 71.33 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: -0.72
• LOG S: -2.67
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3