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

• ChemBase编号: 206262
• 分子式: C26H37NO4
• 平均质量: 427.57628
• 单一同位素质量: 427.27225867
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1[C@]3(OC3)CCC[C@@]1(C2)C)CN(C[C@H]([C@H](c1ccccc1)O)C)C
• Canonical SMILES: CN(C[C@H]([C@H](c1ccccc1)O)C)CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C26H37NO4/c1-17(23(28)18-8-5-4-6-9-18)14-27(3)15-20-19-12-22-25(2,13-21(19)31-24(20)29)10-7-11-26(22)16-30-26/h4-6,8-9,17,19-23,28H,7,10-16H2,1-3H3/t17-,19-,20?,21-,22-,23-,25-,26+/m1/s1
• InChIKey: UIRJEEIPORNOGR-IDOJQFLDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262172
• PubChem CID: 16401566

理论计算性质

• Acid pKa: 14.195699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.039739102
• LogD (pH = 7.4): 1.3246168
• Log P: 3.4249496
• 摩尔折射率: 119.6906 cm^3
• 极化性: 47.842617 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 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