1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(quinolin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 346891
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c3c(nccc3)ccc1)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc2c1cccn2)Cc1cccc(c1)OC
• InChI: InChI=1S/C28H32N4O4/c1-35-17-16-32-27(34)31(19-21-6-3-8-23(18-21)36-2)26(33)28(32)11-14-30(15-12-28)20-22-7-4-10-25-24(22)9-5-13-29-25/h3-10,13,18H,11-12,14-17,19-20H2,1-2H3
• InChIKey: FLTPCARSBMZPSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(quinolin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(quinolin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-8-(5-quinolinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.60118735
• LogD (pH = 7.4): 0.93626696
• Log P: 2.6540391
• 摩尔折射率: 136.9836 cm^3
• 极化性: 54.32468 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.97
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6