1-ethyl-8-(1H-indol-2-ylmethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 396491
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)Cc1ccccn1
• InChI: InChI=1S/C24H27N5O2/c1-2-29-23(31)28(17-19-8-5-6-12-25-19)22(30)24(29)10-13-27(14-11-24)16-20-15-18-7-3-4-9-21(18)26-20/h3-9,12,15,26H,2,10-11,13-14,16-17H2,1H3
• InChIKey: BOZRASHWPMIBQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(1H-indol-2-ylmethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(1H-indol-2-ylmethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(1H-indol-2-ylmethyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.660733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8844566
• LogD (pH = 7.4): 0.8953019
• Log P: 1.9404017
• 摩尔折射率: 118.5891 cm^3
• 极化性: 46.967983 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -4.69
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4