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

• ChemBase编号: 188398
• 分子式: C19H29NO3S
• 平均质量: 351.50346
• 单一同位素质量: 351.18681479
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CN1CCSCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCSCC1)CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C19H29NO3S/c1-18-3-2-4-19(12-22-19)16(18)9-13-14(17(21)23-15(13)10-18)11-20-5-7-24-8-6-20/h13-16H,2-12H2,1H3/t13-,14?,15-,16?,18-,19+/m1/s1
• InChIKey: ISRUYQDZFXREJX-PPVHWFQCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244308
• PubChem CID: 16397071

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.70621103
• LogD (pH = 7.4): 1.0483102
• Log P: 2.1526868
• 摩尔折射率: 95.1938 cm^3
• 极化性: 38.132988 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