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

• ChemBase编号: 442467
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(O)cccc1)CC2)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1N(CCCc2cccnc2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1ccccc1O
• InChI: InChI=1S/C29H32N4O3/c34-26-13-5-4-12-25(26)22-31-18-14-29(15-19-31)27(35)32(17-7-11-23-10-6-16-30-20-23)28(36)33(29)21-24-8-2-1-3-9-24/h1-6,8-10,12-13,16,20,34H,7,11,14-15,17-19,21-22H2
• InChIKey: PNVJJQDEIJIAGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.285972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27402732
• LogD (pH = 7.4): 1.8358835
• Log P: 2.6323555
• 摩尔折射率: 139.3482 cm^3
• 极化性: 53.801792 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.24
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 8