(3aR,8aR,9aR)-5,8a-dimethyl-3-{[(pyridin-3-ylmethyl)amino]methyl}-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 188540
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(=C(CCC1)C)C2)C)CNCc1cnccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCc1cccnc1)CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C21H28N2O2/c1-14-5-3-7-21(2)10-19-16(9-18(14)21)17(20(24)25-19)13-23-12-15-6-4-8-22-11-15/h4,6,8,11,16-17,19,23H,3,5,7,9-10,12-13H2,1-2H3/t16-,17?,19-,21-/m1/s1
• InChIKey: MOUSYVFBLROHHX-GHWSDNEESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-5,8a-dimethyl-3-{[(pyridin-3-ylmethyl)amino]methyl}-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,8aR,9aR)-5,8a-dimethyl-3-{[(pyridin-3-ylmethyl)amino]methyl}-3H,3aH,4H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164244450
• PubChem CID: 16397125

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34318364
• LogD (pH = 7.4): 1.1725779
• Log P: 2.6664572
• 摩尔折射率: 97.8624 cm^3
• 极化性: 38.75733 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 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