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

• ChemBase编号: 211091
• 分子式: C27H42N2O7
• 平均质量: 506.63158
• 单一同位素质量: 506.29920169
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCC(N2CCCCC2)CC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)N1CCCCC1)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C25H40N2O3.C2H2O4/c1-17-7-6-10-24(2)15-20-21(22-25(17,24)30-22)19(23(28)29-20)16-26-13-8-18(9-14-26)27-11-4-3-5-12-27;3-1(4)2(5)6/h17-22H,3-16H2,1-2H3;(H,3,4)(H,5,6)/t17-,19?,20+,21+,22?,24+,25?;/m0./s1
• InChIKey: KTQYMZZSFAAAQH-CDVRPVAISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267001
• PubChem CID: 52994117

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4124174
• LogD (pH = 7.4): -0.20493257
• Log P: 2.9161248
• 摩尔折射率: 116.9148 cm^3
• 极化性: 46.91095 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 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