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

• ChemBase编号: 349656
• 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)Cc1cc(OC)ccc1)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)CCCc1cccnc1
• InChI: InChI=1S/C30H34N4O3/c1-37-27-13-5-10-26(20-27)22-32-18-14-30(15-19-32)28(35)33(17-7-12-24-11-6-16-31-21-24)29(36)34(30)23-25-8-3-2-4-9-25/h2-6,8-11,13,16,20-21H,7,12,14-15,17-19,22-23H2,1H3
• InChIKey: RMUOHEUMDKAABH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(3-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-[(3-methoxyphenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(3-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): 0.82371837
• LogD (pH = 7.4): 2.6677458
• Log P: 3.7833905
• 摩尔折射率: 143.8305 cm^3
• 极化性: 55.716534 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