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

• ChemBase编号: 188435
• 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]2C=C3[C@@](C[C@H]2O1)(CCC[C@@H]3C)C)CNCc1cnccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCc1cccnc1)C=C1[C@](C2)(C)CCC[C@@H]1C
• 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/h4,6,8-9,11,14,16-17,19,23H,3,5,7,10,12-13H2,1-2H3/t14-,16+,17?,19+,21+/m0/s1
• InChIKey: ZQCAWWOBCZAYGY-QHMMHEGVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244345
• PubChem CID: 16397088

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30951077
• LogD (pH = 7.4): 1.1930507
• Log P: 2.7101152
• 摩尔折射率: 98.129 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