(3aR,8aR,9aR)-8a-methyl-5-methylidene-3-{[(2-phenylethyl)amino]methyl}-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 188071
• 分子式: C23H31NO2
• 平均质量: 353.49774
• 单一同位素质量: 353.23547924
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C2)C(=C)CCC1)C)CNCCc1ccccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCc1ccccc1)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C23H31NO2/c1-16-7-6-11-23(2)14-21-18(13-20(16)23)19(22(25)26-21)15-24-12-10-17-8-4-3-5-9-17/h3-5,8-9,18-21,24H,1,6-7,10-15H2,2H3/t18-,19?,20?,21-,23-/m1/s1
• InChIKey: VGHVAFRCSSCDCV-JIUKSFBLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243981
• PubChem CID: 16396957

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0795974
• LogD (pH = 7.4): 2.0358238
• Log P: 4.2743826
• 摩尔折射率: 103.9684 cm^3
• 极化性: 41.439728 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 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