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

• ChemBase编号: 752789
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(ccc1)c1cnccc1)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccn1c1cccnc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H31N5O3/c1-3-32-26(34)31(19-21-7-4-10-24(17-21)35-2)25(33)27(32)11-15-29(16-12-27)20-23-9-6-14-30(23)22-8-5-13-28-18-22/h4-10,13-14,17-18H,3,11-12,15-16,19-20H2,1-2H3
• InChIKey: RHOIXQQRHRMPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(3-methoxybenzyl)-8-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-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): -0.34357893
• LogD (pH = 7.4): 1.5360116
• Log P: 2.5640152
• 摩尔折射率: 144.2404 cm^3
• 极化性: 52.26222 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.04
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5