8-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 844257
• 分子式: C27H29ClN4O3
• 平均质量: 492.99716
• 单一同位素质量: 492.19281849
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)c1ccc(cc1)Cl)CC2)C)CCCc1ccncc1
• Canonical SMILES: Clc1ccc(cc1)c1ccc(o1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)CCCc1ccncc1
• InChI: InChI=1S/C27H29ClN4O3/c1-30-26(34)32(16-2-3-20-10-14-29-15-11-20)25(33)27(30)12-17-31(18-13-27)19-23-8-9-24(35-23)21-4-6-22(28)7-5-21/h4-11,14-15H,2-3,12-13,16-19H2,1H3
• InChIKey: UNWXJWHEGWDDKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[5-(4-chlorophenyl)-2-furyl]methyl}-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32618964
• LogD (pH = 7.4): 2.154625
• Log P: 3.4481065
• 摩尔折射率: 134.9641 cm^3
• 极化性: 53.28375 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -6.18
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7