(3aR,5R,8aR,9aR)-3-({[2-(4-fluorophenyl)ethyl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase编号: 188525
• 分子式: C23H30FNO3
• 平均质量: 387.4876032
• 单一同位素质量: 387.22097205
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C([C@]3(OC3)CCC1)C2)C)CNCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNCC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C23H30FNO3/c1-22-8-2-9-23(14-27-23)20(22)11-17-18(21(26)28-19(17)12-22)13-25-10-7-15-3-5-16(24)6-4-15/h3-6,17-20,25H,2,7-14H2,1H3/t17-,18?,19-,20?,22-,23+/m1/s1
• InChIKey: MMPZDIHKVXWPMI-OGZOUQQCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,8aR,9aR)-3-({[2-(4-fluorophenyl)ethyl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC传统名: (3aR,5R,8aR,9aR)-3-({[2-(4-fluorophenyl)ethyl]amino}methyl)-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

登记号

• PubChem SID: 164244435
• PubChem CID: 16397120

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3737651
• LogD (pH = 7.4): 1.3612435
• Log P: 3.5643165
• 摩尔折射率: 104.123 cm^3
• 极化性: 41.291706 Å^3
• 极化表面积: 50.86 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