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

• ChemBase编号: 453484
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCCC1)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1N(CCCc2cccnc2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)C1CCCC1
• InChI: InChI=1S/C27H34N4O2/c32-25-27(14-18-29(19-15-27)24-12-4-5-13-24)31(21-23-8-2-1-3-9-23)26(33)30(25)17-7-11-22-10-6-16-28-20-22/h1-3,6,8-10,16,20,24H,4-5,7,11-15,17-19,21H2
• InChIKey: CNSXLBFPKHZTOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06944858
• LogD (pH = 7.4): 1.3615912
• Log P: 3.5712905
• 摩尔折射率: 129.1679 cm^3
• 极化性: 50.244484 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.86
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7