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

• ChemBase编号: 349353
• 分子式: C25H25ClN4O3
• 平均质量: 464.944
• 单一同位素质量: 464.16151836
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)c1cc(Cl)ccc1)CC2)C)Cc1cnccc1
• Canonical SMILES: Clc1cccc(c1)c1ccc(o1)CN1CCC2(CC1)C(=O)N(C(=O)N2C)Cc1cccnc1
• InChI: InChI=1S/C25H25ClN4O3/c1-28-24(32)30(16-18-4-3-11-27-15-18)23(31)25(28)9-12-29(13-10-25)17-21-7-8-22(33-21)19-5-2-6-20(26)14-19/h2-8,11,14-15H,9-10,12-13,16-17H2,1H3
• InChIKey: BPOKQXVIDLNCED-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[5-(3-chlorophenyl)-2-furyl]methyl}-1-methyl-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -5.08

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35116744
• LogD (pH = 7.4): 1.4371539
• Log P: 2.7148767
• 摩尔折射率: 125.6081 cm^3
• 极化性: 49.600727 Å^3
• 极化表面积: 69.89 Å^2