(3S)-1-benzyl-1'-hexadecanoyl-2',2'-dimethyl-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one

• ChemBase编号: 183010
• 分子式: C36H52N2O2
• 平均质量: 544.81028
• 单一同位素质量: 544.40287891
• SMILES: [C@]12(C(=O)N(c3c1cccc3)Cc1ccccc1)C(N(C(=O)CCCCCCCCCCCCCCC)CC2)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N1CC[C@]2(C1(C)C)C(=O)N(c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C36H52N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-26-33(39)38-28-27-36(35(38,2)3)31-24-20-21-25-32(31)37(34(36)40)29-30-22-17-16-18-23-30/h16-18,20-25H,4-15,19,26-29H2,1-3H3/t36-/m1/s1
• InChIKey: UOHHNZJWWUVCDN-PSXMRANNSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-benzyl-1'-hexadecanoyl-2',2'-dimethyl-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one
• IUPAC传统名: (3S)-1-benzyl-1'-hexadecanoyl-2',2'-dimethylspiro[indole-3,3'-pyrrolidine]-2-one

登记号

• PubChem SID: 164238920
• PubChem CID: 16395591

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 9.118003
• LogD (pH = 7.4): 9.118007
• Log P: 9.118007
• 摩尔折射率: 165.9269 cm^3
• 极化性: 65.10875 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds