8-{[5-(3-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: 759744
• 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)c1cc(Cl)ccc1)CC2)C)CCCc1ccncc1
• Canonical SMILES: Clc1cccc(c1)c1ccc(o1)CN1CCC2(CC1)C(=O)N(C(=O)N2C)CCCc1ccncc1
• InChI: InChI=1S/C27H29ClN4O3/c1-30-26(34)32(15-3-4-20-9-13-29-14-10-20)25(33)27(30)11-16-31(17-12-27)19-23-7-8-24(35-23)21-5-2-6-22(28)18-21/h2,5-10,13-14,18H,3-4,11-12,15-17,19H2,1H3
• InChIKey: SOEXEICZZLDYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(3-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-(3-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-(3-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): 0.33709443
• LogD (pH = 7.4): 2.1696417
• Log P: 3.4481065
• 摩尔折射率: 134.9641 cm^3
• 极化性: 53.283634 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