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

• ChemBase编号: 211487
• 分子式: C29H37NO4
• 平均质量: 463.60838
• 单一同位素质量: 463.27225867
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C3(OC3)CCC1)C2)C)CNCCC(c1occc1)Cc1ccccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCC(c1ccco1)Cc1ccccc1)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C29H37NO4/c1-28-11-6-12-29(19-33-29)26(28)16-22-23(27(31)34-25(22)17-28)18-30-13-10-21(24-9-5-14-32-24)15-20-7-3-2-4-8-20/h2-5,7-9,14,21-23,25-26,30H,6,10-13,15-19H2,1H3/t21?,22-,23?,25-,26?,28-,29?/m1/s1
• InChIKey: GOLCHXGJBJEBAJ-OZLJKRNISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267397
• PubChem CID: 16403894

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5155358
• LogD (pH = 7.4): 2.4434378
• Log P: 4.7138677
• 摩尔折射率: 130.2201 cm^3
• 极化性: 51.691326 Å^3
• 极化表面积: 64.0 Å^2
• 可自由旋转的化学键: 8
• 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