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

• ChemBase编号: 213253
• 分子式: C27H35NO3
• 平均质量: 421.5717
• 单一同位素质量: 421.26169399
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCC(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)C(=O)c1ccccc1)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C27H35NO3/c1-18-7-6-12-27(2)16-24-21(15-23(18)27)22(26(30)31-24)17-28-13-10-20(11-14-28)25(29)19-8-4-3-5-9-19/h3-5,8-9,20-24H,1,6-7,10-17H2,2H3/t21-,22?,23?,24-,27-/m1/s1
• InChIKey: LZDLFICBKDIUQP-NLDKXAPCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269163
• PubChem CID: 16404954

理论计算性质

• Acid pKa: 16.516396
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5340947
• LogD (pH = 7.4): 3.2701137
• Log P: 4.471646
• 摩尔折射率: 122.0945 cm^3
• 极化性: 48.193966 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds