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

• ChemBase编号: 793039
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(Cc1cc(c(cc1)OC)OC)C)C)CCCc1ccncc1
• Canonical SMILES: COc1cc(ccc1OC)CC(N1CCC2(CC1)N(C)C(=O)N(C2=O)CCCc1ccncc1)C
• InChI: InChI=1S/C27H36N4O4/c1-20(18-22-7-8-23(34-3)24(19-22)35-4)30-16-11-27(12-17-30)25(32)31(26(33)29(27)2)15-5-6-21-9-13-28-14-10-21/h7-10,13-14,19-20H,5-6,11-12,15-18H2,1-4H3
• InChIKey: UZKVNSBZXGBVDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.68984354
• LogD (pH = 7.4): 1.0373274
• Log P: 2.6064823
• 摩尔折射率: 134.8549 cm^3
• 极化性: 52.254387 Å^3
• 极化表面积: 75.21 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: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.59
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7