(4R,8R,10R,14S)-5-{[(1-benzylpiperidin-4-yl)amino]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one; oxalic acid

• ChemBase编号: 212998
• 分子式: C29H40N2O7
• 平均质量: 528.6371
• 单一同位素质量: 528.28355163
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNC1CCN(Cc2ccccc2)CC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C1O[C@H]2[C@@H](C1CNC1CCN(CC1)Cc1ccccc1)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C27H38N2O3.C2H2O4/c1-18-7-6-12-26(2)15-22-23(24-27(18,26)32-24)21(25(30)31-22)16-28-20-10-13-29(14-11-20)17-19-8-4-3-5-9-19;3-1(4)2(5)6/h3-5,8-9,18,20-24,28H,6-7,10-17H2,1-2H3;(H,3,4)(H,5,6)/t18-,21?,22+,23+,24?,26+,27?;/m0./s1
• InChIKey: GZDWZWFYGKFUCK-QOZAUFMGSA-N

名称和登记号

名称

• IUPAC标准名: (4R,8R,10R,14S)-5-{[(1-benzylpiperidin-4-yl)amino]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one; oxalic acid
• IUPAC传统名: (4R,8R,10R,14S)-5-{[(1-benzylpiperidin-4-yl)amino]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one; oxalic acid

登记号

• PubChem SID: 164268908
• PubChem CID: 44667652

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7789766
• LogD (pH = 7.4): 0.408418
• Log P: 3.407184
• 摩尔折射率: 124.0907 cm^3
• 极化性: 49.867588 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

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