8-[2-(3-acetyl-1H-indol-1-yl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 660966
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C21H25N3O4/c1-15(25)17-12-24(18-7-4-3-6-16(17)18)13-19(26)23-10-5-8-21(9-11-23)14-22(2)20(27)28-21/h3-4,6-7,12H,5,8-11,13-14H2,1-2H3
• InChIKey: DTNYWDHXFRSHII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3-acetyl-1H-indol-1-yl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[2-(3-acetylindol-1-yl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(3-acetyl-1H-indol-1-yl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 15.7156725
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1143223
• LogD (pH = 7.4): 1.1143223
• Log P: 1.1143223
• 摩尔折射率: 104.0553 cm^3
• 极化性: 41.184673 Å^3
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.14
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3