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

• ChemBase编号: 507374
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c3ncccc3ccc1)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc2c1nccc2)CC
• InChI: InChI=1S/C27H30N4O3/c1-3-31-26(33)30(18-20-7-4-11-23(17-20)34-2)25(32)27(31)12-15-29(16-13-27)19-22-9-5-8-21-10-6-14-28-24(21)22/h4-11,14,17H,3,12-13,15-16,18-19H2,1-2H3
• InChIKey: CVOJODKGYGGJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(quinolin-8-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(quinolin-8-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(3-methoxybenzyl)-8-(8-quinolinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13465405
• LogD (pH = 7.4): 1.4670564
• Log P: 3.0578225
• 摩尔折射率: 130.6887 cm^3
• 极化性: 51.79848 Å^3
• 极化表面积: 65.98 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: 2.93
• LOG S: -3.96
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4