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

• ChemBase编号: 204996
• 分子式: C19H31NO3
• 平均质量: 321.45434
• 单一同位素质量: 321.23039386
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1([C@H]([C@]3(OC3)CCC1)C2)C)CNCC(C)C
• Canonical SMILES: CC(CNCC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCC[C@]21OC2)C
• InChI: InChI=1S/C19H31NO3/c1-12(2)9-20-10-14-13-7-16-18(3,8-15(13)23-17(14)21)5-4-6-19(16)11-22-19/h12-16,20H,4-11H2,1-3H3/t13-,14?,15-,16-,18-,19+/m1/s1
• InChIKey: YUFQSWDIQSOHMA-ZCQHQITFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260906
• PubChem CID: 16401270

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5744191
• LogD (pH = 7.4): -0.014872701
• Log P: 2.6527834
• 摩尔折射率: 88.2832 cm^3
• 极化性: 35.793163 Å^3
• 极化表面积: 50.86 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: Rare Derivatives of Natural Compounds