(3aR,5R,8aR,9aR)-8a-methyl-3-({[2-(piperidin-1-yl)ethyl]amino}methyl)-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase编号: 187972
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C([C@]3(OC3)CCC1)C2)C)CNCCN1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCN1CCCCC1)CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C22H36N2O3/c1-21-6-5-7-22(15-26-22)19(21)12-16-17(20(25)27-18(16)13-21)14-23-8-11-24-9-3-2-4-10-24/h16-19,23H,2-15H2,1H3/t16-,17?,18-,19?,21-,22+/m1/s1
• InChIKey: GNGIVEBRQHHLDI-SSTXCNGPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,8aR,9aR)-8a-methyl-3-({[2-(piperidin-1-yl)ethyl]amino}methyl)-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC传统名: (3aR,5R,8aR,9aR)-8a-methyl-3-({[2-(piperidin-1-yl)ethyl]amino}methyl)-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

登记号

• PubChem SID: 164243882
• PubChem CID: 16396926

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.137064
• LogD (pH = 7.4): 0.03558414
• Log P: 2.2774909
• 摩尔折射率: 104.7001 cm^3
• 极化性: 42.11556 Å^3
• 极化表面积: 54.1 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