(1R,5S,8R,9S,12R,14R)-4-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one; oxalic acid

• ChemBase编号: 203466
• 分子式: C28H38N2O8
• 平均质量: 530.60992
• 单一同位素质量: 530.26281619
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3CCN(c5ccc(cc5)OC)CC3)CC[C@H]([C@@H]4CC[C@]2(O1)C)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1ccc(cc1)N1CCN(CC1)CC1C(=O)O[C@@]23[C@H]1CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C26H36N2O4.C2H2O4/c1-17-4-9-22-20(23(29)31-26(22)21(17)10-11-25(2)24(26)32-25)16-27-12-14-28(15-13-27)18-5-7-19(30-3)8-6-18;3-1(4)2(5)6/h5-8,17,20-22,24H,4,9-16H2,1-3H3;(H,3,4)(H,5,6)/t17-,20?,21+,22+,24-,25-,26-;/m1./s1
• InChIKey: UMSCDMTWYUJGQD-MEXFQRPNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R,9S,12R,14R)-4-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one; oxalic acid
• IUPAC传统名: (1R,5S,8R,9S,12R,14R)-4-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one; oxalic acid

登记号

• PubChem SID: 164259376
• PubChem CID: 52993944

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1596044
• LogD (pH = 7.4): 2.931322
• Log P: 3.7144012
• 摩尔折射率: 122.4414 cm^3
• 极化性: 48.31844 Å^3
• 极化表面积: 54.54 Å^2
• 可自由旋转的化学键: 5
• 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