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

• ChemBase编号: 182994
• 分子式: C38H54N2O2
• 平均质量: 570.84756
• 单一同位素质量: 570.41852898
• SMILES: C12(C(=O)N(c3c1cccc3)Cc1ccccc1)C1(N(C(=O)CCCCCCCCCCCCCCC)CC2)CCCC1
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N1CCC2(C31CCCC3)C(=O)N(c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C38H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-26-35(41)40-30-29-38(37(40)27-20-21-28-37)33-24-18-19-25-34(33)39(36(38)42)31-32-22-15-14-16-23-32/h14-16,18-19,22-25H,2-13,17,20-21,26-31H2,1H3
• InChIKey: KNCDANLTTDIHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1''-benzyl-1'-hexadecanoyl-1'',2''-dihydrodispiro[cyclopentane-1,2'-pyrrolidine-3',3''-indole]-2''-one
• IUPAC传统名: (1S)-1''-benzyl-1'-hexadecanoyldispiro[cyclopentane-1,2'-pyrrolidine-3',3''-indole]-2''-one

登记号

• PubChem SID: 164238904
• PubChem CID: 4588032

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 9.699312
• LogD (pH = 7.4): 9.699326
• Log P: 9.699326
• 摩尔折射率: 173.1727 cm^3
• 极化性: 68.062935 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