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

• ChemBase编号: 661967
• 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(CC2)Cc1cc(O)ccc1)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)CCCc1cccnc1
• InChI: InChI=1S/C29H32N4O3/c34-26-12-4-9-25(19-26)21-31-17-13-29(14-18-31)27(35)32(16-6-11-23-10-5-15-30-20-23)28(36)33(29)22-24-7-2-1-3-8-24/h1-5,7-10,12,15,19-20,34H,6,11,13-14,16-18,21-22H2
• InChIKey: MCGXCOZHUGBDTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(3-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-[(3-hydroxyphenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(3-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: 9.455022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.882586
• LogD (pH = 7.4): 2.7421818
• Log P: 3.4231439
• 摩尔折射率: 139.3482 cm^3
• 极化性: 53.801582 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: 2.91
• LOG S: -5.29
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 8