N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 542293
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(c(n(nc1)C)C)NC(=O)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(Nc1cnn(c1C)C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C18H26N6OS/c1-13-17(5-20-22(13)2)21-18(25)10-24-7-14-3-4-16(24)9-23(6-14)8-15-11-26-12-19-15/h5,11-12,14,16H,3-4,6-10H2,1-2H3,(H,21,25)/t14-,16+/m0/s1
• InChIKey: HCQDQKCEADKHNN-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N-(1,5-dimethylpyrazol-4-yl)-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.5377865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2435998
• LogD (pH = 7.4): 0.3319104
• Log P: 0.61181957
• 摩尔折射率: 115.5734 cm^3
• 极化性: 39.26111 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.41
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5