3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 612029
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: N1(C(=O)CCc2c([nH]nc2C)C)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H27N5OS/c1-13-18(14(2)22-21-13)5-6-19(25)24-8-15-3-4-17(24)10-23(7-15)9-16-11-26-12-20-16/h11-12,15,17H,3-10H2,1-2H3,(H,21,22)/t15-,17+/m0/s1
• InChIKey: CHWYLDRESNIHOR-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17000936
• LogD (pH = 7.4): 1.1019746
• Log P: 1.2130313
• 摩尔折射率: 104.1811 cm^3
• 极化性: 39.576885 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: 1.37
• LOG S: -3.09
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5