N-benzyl-N-[(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 631623
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N([C@@H]2C[C@H]3N([C@@H](C2)CC3)C)Cc2ccccc2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N([C@@H]1C[C@@H]2CC[C@H](C1)N2C)Cc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-3-7-20-14-21(23-27-20)22(26)25(15-16-8-5-4-6-9-16)19-12-17-10-11-18(13-19)24(17)2/h4-6,8-9,14,17-19H,3,7,10-13,15H2,1-2H3/t17-,18+,19+
• InChIKey: REZVIVYEDZRSEI-BWTSREIZSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-benzyl-N-[(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-benzyl-N-[(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2752066
• LogD (pH = 7.4): 1.8787732
• Log P: 3.4648972
• 摩尔折射率: 107.2196 cm^3
• 极化性: 40.833473 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.11
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6