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

• ChemBase编号: 774980
• 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)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccn1c1cccnc1)C
• InChI: InChI=1S/C27H31N5O3/c1-29-25(33)27(32(26(29)34)16-11-21-7-9-24(35-2)10-8-21)12-17-30(18-13-27)20-23-6-4-15-31(23)22-5-3-14-28-19-22/h3-10,14-15,19H,11-13,16-18,20H2,1-2H3
• InChIKey: JGNSACONAZDTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-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-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-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): -0.41172567
• LogD (pH = 7.4): 1.4678648
• Log P: 2.4958684
• 摩尔折射率: 144.2468 cm^3
• 极化性: 52.26433 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: 2.58
• LOG S: -3.33
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6