(3aR,5R,8aR,9aR)-8a-methyl-3-{[(2-phenylethyl)amino]methyl}-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase编号: 188198
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C([C@]3(OC3)CCC1)C2)C)CNCCc1ccccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCc1ccccc1)CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C23H31NO3/c1-22-9-5-10-23(15-26-23)20(22)12-17-18(21(25)27-19(17)13-22)14-24-11-8-16-6-3-2-4-7-16/h2-4,6-7,17-20,24H,5,8-15H2,1H3/t17-,18?,19-,20?,22-,23+/m1/s1
• InChIKey: UOTBPNDDJMUPDN-OGZOUQQCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,8aR,9aR)-8a-methyl-3-{[(2-phenylethyl)amino]methyl}-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC传统名: (3aR,5R,8aR,9aR)-8a-methyl-3-{[(2-phenylethyl)amino]methyl}-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

登记号

• PubChem SID: 164244108
• PubChem CID: 16397001

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22682881
• LogD (pH = 7.4): 1.1830494
• Log P: 3.4216146
• 摩尔折射率: 103.9066 cm^3
• 极化性: 41.626255 Å^3
• 极化表面积: 50.86 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