(3aR,8aR,9aR)-3-{[(1-benzylpiperidin-4-yl)amino]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one; oxalic acid

• ChemBase编号: 212763
• 分子式: C29H40N2O6
• 平均质量: 512.6377
• 单一同位素质量: 512.28863701
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)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)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C27H38N2O2.C2H2O4/c1-19-7-6-12-27(2)16-25-22(15-24(19)27)23(26(30)31-25)17-28-21-10-13-29(14-11-21)18-20-8-4-3-5-9-20;3-1(4)2(5)6/h3-5,8-9,21-25,28H,1,6-7,10-18H2,2H3;(H,3,4)(H,5,6)/t22-,23?,24?,25-,27-;/m1./s1
• InChIKey: FWWPZOQJCKNYSH-YXILAPTESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-3-{[(1-benzylpiperidin-4-yl)amino]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one; oxalic acid
• IUPAC传统名: (3aR,8aR,9aR)-3-{[(1-benzylpiperidin-4-yl)amino]methyl}-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one; oxalic acid

登记号

• PubChem SID: 164268673
• PubChem CID: 44667686

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1740285
• LogD (pH = 7.4): 1.0108066
• Log P: 4.0125275
• 摩尔折射率: 124.6645 cm^3
• 极化性: 49.68394 Å^3
• 极化表面积: 41.57 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