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

• ChemBase编号: 356760
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCc1ccc(cc1)OC)C)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C(CCc1ccc(cc1)OC)C)CCCc1cccnc1
• InChI: InChI=1S/C28H38N4O3/c1-4-32-27(34)31(18-6-8-24-7-5-17-29-21-24)26(33)28(32)15-19-30(20-16-28)22(2)9-10-23-11-13-25(35-3)14-12-23/h5,7,11-14,17,21-22H,4,6,8-10,15-16,18-20H2,1-3H3
• InChIKey: XYVLWBZHIYRIJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[4-(4-methoxyphenyl)butan-2-yl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[4-(4-methoxyphenyl)butan-2-yl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[3-(4-methoxyphenyl)-1-methylpropyl]-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): 0.08973494
• LogD (pH = 7.4): 1.4714106
• Log P: 3.5655303
• 摩尔折射率: 137.7413 cm^3
• 极化性: 53.41421 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -5.11
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8