(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl}-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one; oxalic acid

• ChemBase编号: 203387
• 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]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CC(N(c2cc(ccc2)C)CC1)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C1O[C@H]2[C@@H](C1CN1CCN(C(C1)C)c1cccc(c1)C)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C27H38N2O2.C2H2O4/c1-18-7-5-9-21(13-18)29-12-11-28(16-20(29)3)17-23-22-14-24-19(2)8-6-10-27(24,4)15-25(22)31-26(23)30;3-1(4)2(5)6/h5,7,9,13-14,19-20,22-23,25H,6,8,10-12,15-17H2,1-4H3;(H,3,4)(H,5,6)/t19-,20?,22+,23?,25+,27+;/m0./s1
• InChIKey: QSLZPMAIBUUEED-XTJAPELKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl}-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one; oxalic acid
• IUPAC传统名: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl}-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one; oxalic acid

登记号

• PubChem SID: 164259297
• PubChem CID: 52993941

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.285132
• LogD (pH = 7.4): 4.011375
• Log P: 5.2545986
• 摩尔折射率: 126.9766 cm^3
• 极化性: 49.213707 Å^3
• 极化表面积: 32.78 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: Derivatives & analogs of Natural Compounds