(3aR,4aR,8aR,9aR)-3-{[(furan-2-ylmethyl)[(4-methoxyphenyl)methyl]amino]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase编号: 202628
• 分子式: C28H35NO5
• 平均质量: 465.5812
• 单一同位素质量: 465.25152323
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1C3(OC3)CCC[C@@]1(C2)C)CN(Cc1occc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCCC21OC2)Cc1ccco1
• InChI: InChI=1S/C28H35NO5/c1-27-10-4-11-28(18-33-28)25(27)13-22-23(26(30)34-24(22)14-27)17-29(16-21-5-3-12-32-21)15-19-6-8-20(31-2)9-7-19/h3,5-9,12,22-25H,4,10-11,13-18H2,1-2H3/t22-,23?,24-,25-,27-,28?/m1/s1
• InChIKey: ZBOSXLVPZSYSOY-QADIWZDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4aR,8aR,9aR)-3-{[(furan-2-ylmethyl)[(4-methoxyphenyl)methyl]amino]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC传统名: (3aR,4aR,8aR,9aR)-3-{[(furan-2-ylmethyl)[(4-methoxyphenyl)methyl]amino]methyl}-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

登记号

• PubChem SID: 164258538
• PubChem CID: 16400265

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3354646
• LogD (pH = 7.4): 3.0983846
• Log P: 4.1430497
• 摩尔折射率: 127.913 cm^3
• 极化性: 50.67816 Å^3
• 极化表面积: 64.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds