(1S,5R)-N-(4-methylphenyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 516708
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: N1(C(=O)Nc2ccc(cc2)C)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H24N4OS/c1-14-2-5-16(6-3-14)21-19(24)23-9-15-4-7-18(23)11-22(8-15)10-17-12-25-13-20-17/h2-3,5-6,12-13,15,18H,4,7-11H2,1H3,(H,21,24)/t15-,18+/m0/s1
• InChIKey: DWASRTWZXVHRLH-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(4-methylphenyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(4-methylphenyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(4-methylphenyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.760552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5567912
• LogD (pH = 7.4): 2.6513734
• Log P: 2.7201276
• 摩尔折射率: 101.6026 cm^3
• 极化性: 38.4359 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.31
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3