(3aR,8aR,9aR)-8a-methyl-3-(pyrrolidin-1-ylmethyl)-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase编号: 211233
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCCC1)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C19H29NO3/c1-18-5-4-6-19(12-22-19)16(18)9-13-14(11-20-7-2-3-8-20)17(21)23-15(13)10-18/h13-16H,2-12H2,1H3/t13-,14?,15-,16?,18-,19?/m1/s1
• InChIKey: JQYDLNMBBDOHSZ-JJGJTPHESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-8a-methyl-3-(pyrrolidin-1-ylmethyl)-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC传统名: (3aR,8aR,9aR)-8a-methyl-3-(pyrrolidin-1-ylmethyl)-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

登记号

• PubChem SID: 164267143
• PubChem CID: 16403744

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1921854
• LogD (pH = 7.4): 0.079254754
• Log P: 2.1973257
• 摩尔折射率: 87.3747 cm^3
• 极化性: 35.0678 Å^3
• 极化表面积: 42.07 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