2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 219248
• 分子式: C27H29N3O5
• 平均质量: 475.53626
• 单一同位素质量: 475.21072104
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)OCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(COc1ccc2c(c1)OC1(CC2=O)CCN(CC1)C(=O)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H29N3O5/c1-18(31)30-12-9-27(10-13-30)15-24(32)22-7-6-20(14-25(22)35-27)34-17-26(33)28-11-8-19-16-29-23-5-3-2-4-21(19)23/h2-7,14,16,29H,8-13,15,17H2,1H3,(H,28,33)
• InChIKey: CAOYONRDBSKKIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-{1'-acetyl-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164275158
• PubChem CID: 16409163

理论计算性质

• Acid pKa: 14.285026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3379741
• LogD (pH = 7.4): 1.3379748
• Log P: 1.3379748
• 摩尔折射率: 130.397 cm^3
• 极化性: 51.427155 Å^3
• 极化表面积: 100.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds