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

• ChemBase编号: 349027
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)CCCc1cccnc1
• InChI: InChI=1S/C30H34N4O3/c1-37-27-13-11-26(12-14-27)22-32-19-15-30(16-20-32)28(35)33(18-6-10-24-9-5-17-31-21-24)29(36)34(30)23-25-7-3-2-4-8-25/h2-5,7-9,11-14,17,21H,6,10,15-16,18-20,22-23H2,1H3
• InChIKey: JCPSAEARLKNYSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(4-methoxyphenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(4-methoxyphenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(4-methoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8266195
• LogD (pH = 7.4): 2.6712196
• Log P: 3.7833905
• 摩尔折射率: 143.8305 cm^3
• 极化性: 55.716503 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.82
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8