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

• ChemBase编号: 213389
• 分子式: C23H31NO4
• 平均质量: 385.49654
• 单一同位素质量: 385.22530848
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C3(OC3)CCC1)C2)C)CNCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNCC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C23H31NO4/c1-22-8-5-9-23(14-27-23)20(22)10-16-17(21(25)28-19(16)11-22)13-24-12-15-6-3-4-7-18(15)26-2/h3-4,6-7,16-17,19-20,24H,5,8-14H2,1-2H3/t16-,17?,19-,20?,22-,23?/m1/s1
• InChIKey: AQSSCMNLIVYIHH-ZZHQDPQDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269299
• PubChem CID: 16405018

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.030281965
• LogD (pH = 7.4): 1.612231
• Log P: 2.9752822
• 摩尔折射率: 105.6148 cm^3
• 极化性: 42.37792 Å^3
• 极化表面积: 60.09 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