(3aR,8aR,9aR)-8a-methyl-5-methylidene-3-{[(1-{tricyclo[4.3.1.03,8]decan-7-yl}ethyl)amino]methyl}-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 188313
• 分子式: C27H41NO2
• 平均质量: 411.61994
• 单一同位素质量: 411.31372956
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CNC(C1C2C3CC(C2)CC1CC3)C
• Canonical SMILES: CC(C1C2CCC3C1CC(C2)C3)NCC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C27H41NO2/c1-15-5-4-8-27(3)13-24-21(12-23(15)27)22(26(29)30-24)14-28-16(2)25-19-7-6-18-9-17(10-19)11-20(18)25/h16-25,28H,1,4-14H2,2-3H3/t16?,17?,18?,19?,20?,21-,22?,23?,24-,25?,27-/m1/s1
• InChIKey: FFBZDXFXMPXMPT-REMQZQDNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-8a-methyl-5-methylidene-3-{[(1-{tricyclo[4.3.1.0^3,^8]decan-7-yl}ethyl)amino]methyl}-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,8aR,9aR)-8a-methyl-5-methylidene-3-{[(1-{tricyclo[4.3.1.0^3,^8]decan-7-yl}ethyl)amino]methyl}-octahydro-3H-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164244223
• PubChem CID: 16397045

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7789849
• LogD (pH = 7.4): 2.1732776
• Log P: 5.012731
• 摩尔折射率: 119.3546 cm^3
• 极化性: 48.144142 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds