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

• ChemBase编号: 676953
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(c2c1cccc2)C)CC
• InChI: InChI=1S/C27H32N4O3/c1-4-31-26(33)30(17-20-8-7-9-22(16-20)34-3)25(32)27(31)12-14-29(15-13-27)19-21-18-28(2)24-11-6-5-10-23(21)24/h5-11,16,18H,4,12-15,17,19H2,1-3H3
• InChIKey: CLQUYJATBQCJJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(1-methylindol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(3-methoxybenzyl)-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.074079566
• LogD (pH = 7.4): 1.4036283
• Log P: 3.222606
• 摩尔折射率: 132.7506 cm^3
• 极化性: 52.14626 Å^3
• 极化表面积: 58.02 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: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.84
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 4