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

• ChemBase编号: 188305
• 分子式: C19H31NO4
• 平均质量: 337.45374
• 单一同位素质量: 337.22530848
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C([C@]3(OC3)CCC1)C2)C)CNCCCOC
• Canonical SMILES: COCCCNCC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C19H31NO4/c1-18-5-3-6-19(12-23-19)16(18)9-13-14(11-20-7-4-8-22-2)17(21)24-15(13)10-18/h13-16,20H,3-12H2,1-2H3/t13-,14?,15-,16?,18-,19+/m1/s1
• InChIKey: MUTNTWORRQUWBW-PPVHWFQCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244215
• PubChem CID: 16397040

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.790711
• LogD (pH = 7.4): -0.99886155
• Log P: 1.4214644
• 摩尔折射率: 90.4479 cm^3
• 极化性: 36.498928 Å^3
• 极化表面积: 60.09 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