(3aR,8aR,9aR)-8a-methyl-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase编号: 186627
• 分子式: C25H39NO3
• 平均质量: 401.58206
• 单一同位素质量: 401.29299411
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CC3(CC1CC(C3)(C)C)C)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C25H39NO3/c1-22(2)9-16-10-23(3,13-22)14-26(16)12-18-17-8-20-24(4,11-19(17)29-21(18)27)6-5-7-25(20)15-28-25/h16-20H,5-15H2,1-4H3/t16?,17-,18?,19-,20?,23?,24-,25?/m1/s1
• InChIKey: NBZXMBPRBWXSSQ-WPRNPXIXSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-8a-methyl-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC传统名: (3aR,8aR,9aR)-8a-methyl-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

登记号

• PubChem SID: 164242537
• PubChem CID: 16396623

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5152641
• LogD (pH = 7.4): 1.0558585
• Log P: 4.002737
• 摩尔折射率: 112.4087 cm^3
• 极化性: 45.383663 Å^3
• 极化表面积: 42.07 Å^2
• 可自由旋转的化学键: 2
• 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