(3aR,8aR,9aR)-3-{[4-(hydroxydiphenylmethyl)piperazin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 191839
• 分子式: C32H40N2O3
• 平均质量: 500.6716
• 单一同位素质量: 500.30389315
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCN(C(c2ccccc2)(c2ccccc2)O)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(c1ccccc1)(c1ccccc1)O)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C32H40N2O3/c1-23-10-9-15-31(2)21-29-26(20-28(23)31)27(30(35)37-29)22-33-16-18-34(19-17-33)32(36,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14,26-29,36H,1,9-10,15-22H2,2H3/t26-,27?,28?,29-,31-/m1/s1
• InChIKey: PYKVYGKLIKJSNV-AGNWDVSSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247749
• PubChem CID: 16397740

理论计算性质

• Acid pKa: 11.84723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3157177
• LogD (pH = 7.4): 5.0828333
• Log P: 5.810445
• 摩尔折射率: 146.3083 cm^3
• 极化性: 58.041393 Å^3
• 极化表面积: 53.01 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

• 分类: Rare Derivatives of Natural Compounds