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

• ChemBase编号: 203030
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1C3(OC3)CCC[C@@]1(C2)C)CN(Cc1ccccc1)C
• Canonical SMILES: CN(CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCCC21OC2)Cc1ccccc1
• InChI: InChI=1S/C23H31NO3/c1-22-9-6-10-23(15-26-23)20(22)11-17-18(21(25)27-19(17)12-22)14-24(2)13-16-7-4-3-5-8-16/h3-5,7-8,17-20H,6,9-15H2,1-2H3/t17-,18?,19-,20-,22-,23?/m1/s1
• InChIKey: QLVBIAQQOPHQOC-HIJAPREFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258940
• PubChem CID: 16400494

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23641524
• LogD (pH = 7.4): 1.739572
• Log P: 3.5160012
• 摩尔折射率: 104.4463 cm^3
• 极化性: 41.700893 Å^3
• 极化表面积: 42.07 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: Derivatives & analogs of Natural Compounds