(3aR,8aR,9aR)-3-[(2,6-dimethylmorpholin-4-yl)methyl]-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase编号: 186654
• 分子式: C21H33NO4
• 平均质量: 363.49102
• 单一同位素质量: 363.24095854
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CC(OC(C1)C)C
• Canonical SMILES: CC1OC(C)CN(C1)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C21H33NO4/c1-13-9-22(10-14(2)25-13)11-16-15-7-18-20(3,8-17(15)26-19(16)23)5-4-6-21(18)12-24-21/h13-18H,4-12H2,1-3H3/t13?,14?,15-,16?,17-,18?,20-,21?/m1/s1
• InChIKey: ZHQRYBIJOKTXQH-GHOTVQJBSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-3-[(2,6-dimethylmorpholin-4-yl)methyl]-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC传统名: (3aR,8aR,9aR)-3-[(2,6-dimethylmorpholin-4-yl)methyl]-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

登记号

• PubChem SID: 164242564
• PubChem CID: 16396631

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06963231
• LogD (pH = 7.4): 1.81334
• Log P: 2.4061778
• 摩尔折射率: 97.7458 cm^3
• 极化性: 39.451405 Å^3
• 极化表面积: 51.3 Å^2
• 可自由旋转的化学键: 2
• 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