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

• ChemBase编号: 558042
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c([nH]1)cccc2)CC
• InChI: InChI=1S/C26H30N4O3/c1-3-30-25(32)29(17-19-7-6-9-22(15-19)33-2)24(31)26(30)11-13-28(14-12-26)18-21-16-20-8-4-5-10-23(20)27-21/h4-10,15-16,27H,3,11-14,17-18H2,1-2H3
• InChIKey: XVUSNRDQHDOJAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(1H-indol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(1H-indol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(1H-indol-2-ylmethyl)-3-(3-methoxybenzyl)-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): 0.11115699
• LogD (pH = 7.4): 1.8740507
• Log P: 2.918931
• 摩尔折射率: 127.7314 cm^3
• 极化性: 50.384525 Å^3
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.75
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 4