(3aR,8aR,9aR)-3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase编号: 213132
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C3(OC3)CCC1)C2)C)CNCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCc1ccc3c(c1)OCO3)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C23H29NO5/c1-22-5-2-6-23(12-28-23)20(22)8-15-16(21(25)29-19(15)9-22)11-24-10-14-3-4-17-18(7-14)27-13-26-17/h3-4,7,15-16,19-20,24H,2,5-6,8-13H2,1H3/t15-,16?,19-,20?,22-,23?/m1/s1
• InChIKey: SUPCUEQUOHUVAQ-RXGQRXNUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-3-{[(2H-1,3-benzodioxol-5-ylmethyl)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-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

登记号

• PubChem SID: 164269042
• PubChem CID: 16404875

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3093785
• LogD (pH = 7.4): 1.1155648
• Log P: 2.7561867
• 摩尔折射率: 104.9185 cm^3
• 极化性: 42.34158 Å^3
• 极化表面积: 69.32 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