(3aR,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 196439
• 分子式: C22H38N2O5
• 平均质量: 410.54752
• 单一同位素质量: 410.27807233
• SMILES: C12([C@@](C[C@@H]3[C@@H](C(C(=O)O3)CNCCN3CCOCC3)C1)(CCC[C@]2(OC)C)C)O
• Canonical SMILES: CO[C@]1(C)CCC[C@]2(C1(O)C[C@H]1[C@@H](C2)OC(=O)C1CNCCN1CCOCC1)C
• InChI: InChI=1S/C22H38N2O5/c1-20-5-4-6-21(2,27-3)22(20,26)13-16-17(19(25)29-18(16)14-20)15-23-7-8-24-9-11-28-12-10-24/h16-18,23,26H,4-15H2,1-3H3/t16-,17?,18-,20-,21-,22?/m1/s1
• InChIKey: KIHWOIFCLKGLKQ-WXBVFJJMSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)-octahydronaphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164252349
• PubChem CID: 16398782

理论计算性质

• Acid pKa: 13.354039
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4104784
• LogD (pH = 7.4): -1.2937895
• Log P: 0.81151867
• 摩尔折射率: 109.6473 cm^3
• 极化性: 44.17978 Å^3
• 极化表面积: 80.26 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