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

• ChemBase编号: 491380
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: N1(C(=O)NCc2ccccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)NCc1ccccc1
• InChI: InChI=1S/C19H24N4OS/c24-19(20-8-15-4-2-1-3-5-15)23-10-16-6-7-18(23)12-22(9-16)11-17-13-25-14-21-17/h1-5,13-14,16,18H,6-12H2,(H,20,24)/t16-,18+/m0/s1
• InChIKey: UDMJXUOTXFWNKE-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.823768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74979085
• LogD (pH = 7.4): 1.8447806
• Log P: 1.9136109
• 摩尔折射率: 99.6156 cm^3
• 极化性: 38.522423 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.21
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4