2-acetyl-8-[(1-ethyl-1H-indol-6-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 313795
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc3n(ccc3cc1)CC)CC2)C(=O)C
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C22H29N3O3/c1-3-24-9-6-18-5-4-17(12-19(18)24)14-23-10-7-22(8-11-23)13-20(21(27)28)25(15-22)16(2)26/h4-6,9,12,20H,3,7-8,10-11,13-15H2,1-2H3,(H,27,28)
• InChIKey: JBOMUSVUBGXWQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(1-ethyl-1H-indol-6-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(1-ethylindol-6-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(1-ethyl-1H-indol-6-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5982347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83214885
• LogD (pH = 7.4): -0.8344079
• Log P: -0.82927203
• 摩尔折射率: 108.3692 cm^3
• 极化性: 43.013405 Å^3
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.59
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4