1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 414594
• 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(CC2)Cc1cc2c(nccc2)cc1)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)cccn2)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H30N4O3/c1-3-31-26(33)30(19-20-6-4-8-23(17-20)34-2)25(32)27(31)11-14-29(15-12-27)18-21-9-10-24-22(16-21)7-5-13-28-24/h4-10,13,16-17H,3,11-12,14-15,18-19H2,1-2H3
• InChIKey: MTNJDWQOWAQZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(3-methoxybenzyl)-8-(6-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): -0.04679273
• LogD (pH = 7.4): 1.6396152
• Log P: 3.0578225
• 摩尔折射率: 130.6887 cm^3
• 极化性: 51.797417 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: -4.18
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4