(1S,5R)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 746756
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1n[nH]c(c1)C(C)(C)C)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H27N5OS/c1-19(2,3)17-6-14(21-22-17)8-23-7-13-4-5-16(10-23)24(18(13)25)9-15-11-26-12-20-15/h6,11-13,16H,4-5,7-10H2,1-3H3,(H,21,22)/t13-,16+/m0/s1
• InChIKey: AAASYMFLOQTDLN-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9503694
• LogD (pH = 7.4): 1.9366143
• Log P: 1.9877634
• 摩尔折射率: 103.1528 cm^3
• 极化性: 39.653023 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.01
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5