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

• ChemBase编号: 717627
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H25N5O2S/c1-3-6-24-13(2)17(7-21-24)19(26)22-8-14-4-5-16(10-22)23(18(14)25)9-15-11-27-12-20-15/h7,11-12,14,16H,3-6,8-10H2,1-2H3/t14-,16+/m0/s1
• InChIKey: AQJJKONELVWWJL-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-methyl-1-propylpyrazole-4-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-methyl-1-propyl-1H-pyrazol-4-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): 1.00021
• LogD (pH = 7.4): 1.0003952
• Log P: 1.0003976
• 摩尔折射率: 115.099 cm^3
• 极化性: 39.10337 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -0.03
• LOG S: -3.31
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5