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

• ChemBase编号: 192721
• 分子式: C26H37NO3
• 平均质量: 411.57688
• 单一同位素质量: 411.27734405
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CNC1C(Cc2occc2)CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNC1CCCCC1Cc1ccco1)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C26H37NO3/c1-17-7-5-11-26(2)15-24-20(14-22(17)26)21(25(28)30-24)16-27-23-10-4-3-8-18(23)13-19-9-6-12-29-19/h6,9,12,18,20-24,27H,1,3-5,7-8,10-11,13-16H2,2H3/t18?,20-,21?,22?,23?,24-,26-/m1/s1
• InChIKey: KBWQXZRWBYAKNJ-GSQBFHITSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248631
• PubChem CID: 16397901

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6856188
• LogD (pH = 7.4): 2.3316069
• Log P: 4.908203
• 摩尔折射率: 117.3275 cm^3
• 极化性: 46.766182 Å^3
• 极化表面积: 51.47 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