(1S,5R)-1,3,3-trimethyl-6-(3-phenylprop-2-yn-1-yl)-6-azabicyclo[3.2.1]octane; oxalic acid

• ChemBase编号: 186250
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: N1([C@@H]2C[C@@](C1)(CC(C2)(C)C)C)CC#Cc1ccccc1.C(=O)(C(=O)O)O
• Canonical SMILES: CC1(C)C[C@H]2C[C@@](C1)(C)CN2CC#Cc1ccccc1.OC(=O)C(=O)O
• InChI: InChI=1S/C19H25N.C2H2O4/c1-18(2)12-17-13-19(3,14-18)15-20(17)11-7-10-16-8-5-4-6-9-16;3-1(4)2(5)6/h4-6,8-9,17H,11-15H2,1-3H3;(H,3,4)(H,5,6)/t17?,19-;/m1./s1
• InChIKey: XZPKXBIEDVVECL-PZBUXUTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-(3-phenylprop-2-yn-1-yl)-6-azabicyclo[3.2.1]octane; oxalic acid
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-(3-phenylprop-2-yn-1-yl)-6-azabicyclo[3.2.1]octane; oxalic acid

登记号

• PubChem SID: 164242160
• PubChem CID: 52993456

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.3924795
• LogD (pH = 7.4): 2.9799469
• Log P: 4.5996957
• 摩尔折射率: 82.8076 cm^3
• 极化性: 33.30621 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: (COOH)2
• 分类: Derivatives & analogs of Natural Compounds