1-benzyl-3-[3-(pyridin-3-yl)propyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 549745
• 分子式: C27H30N4O2S
• 平均质量: 474.6177
• 单一同位素质量: 474.20894722
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1N(CCCc2cccnc2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C27H30N4O2S/c32-25-27(11-15-29(16-12-27)19-24-10-17-34-21-24)31(20-23-6-2-1-3-7-23)26(33)30(25)14-5-9-22-8-4-13-28-18-22/h1-4,6-8,10,13,17-18,21H,5,9,11-12,14-16,19-20H2
• InChIKey: FNFYIAPHHFIKAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-[3-(pyridin-3-yl)propyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-[3-(pyridin-3-yl)propyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-[3-(3-pyridinyl)propyl]-8-(3-thienylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Log P: 3.7215037
• 摩尔折射率: 134.4731 cm^3
• 极化性: 51.845646 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73973686
• LogD (pH = 7.4): 2.5790956

Provided by Chembridge

• Log P: 3.22
• LOG S: -4.99
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0