(3aR,8aR,9aR)-3-({[2-(dimethylamino)ethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 188254
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C2)C(=C)CCC1)C)CNCCN(C)C
• Canonical SMILES: CN(CCNCC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C)C
• InChI: InChI=1S/C19H32N2O2/c1-13-6-5-7-19(2)11-17-14(10-16(13)19)15(18(22)23-17)12-20-8-9-21(3)4/h14-17,20H,1,5-12H2,2-4H3/t14-,15?,16?,17-,19-/m1/s1
• InChIKey: YUNFFDLWPMBXIM-KZZPEHCYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-3-({[2-(dimethylamino)ethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,8aR,9aR)-3-({[2-(dimethylamino)ethyl]amino}methyl)-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164244164
• PubChem CID: 16397018

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.051406
• LogD (pH = 7.4): 0.060963515
• Log P: 2.2798927
• 摩尔折射率: 92.6199 cm^3
• 极化性: 37.116585 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 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