8-{[5-(2-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: 485901
• 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(c3c(Cl)cccc3)cc1)CC2)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C27H29ClN4O3/c1-30-26(34)32(16-4-5-20-10-14-29-15-11-20)25(33)27(30)12-17-31(18-13-27)19-21-8-9-24(35-21)22-6-2-3-7-23(22)28/h2-3,6-11,14-15H,4-5,12-13,16-19H2,1H3
• InChIKey: QCQLJDJIDIHHCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(2-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-(2-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-(2-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): 0.35608518
• LogD (pH = 7.4): 2.195334
• Log P: 3.4481065
• 摩尔折射率: 134.9641 cm^3
• 极化性: 53.2976 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: 3.54
• LOG S: -5.63
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7