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

• ChemBase编号: 779150
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2occc2)ccc1)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C27H30N4O3/c1-29-26(33)31(15-3-6-21-9-13-28-14-10-21)25(32)27(29)11-16-30(17-12-27)20-22-5-2-7-23(19-22)24-8-4-18-34-24/h2,4-5,7-10,13-14,18-19H,3,6,11-12,15-17,20H2,1H3
• InChIKey: JBJVTFDNMMVSCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(furan-2-yl)phenyl]methyl}-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[3-(furan-2-yl)phenyl]methyl}-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[3-(2-furyl)benzyl]-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): -0.23776975
• LogD (pH = 7.4): 1.5738189
• Log P: 2.9240606
• 摩尔折射率: 130.2818 cm^3
• 极化性: 51.422382 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: 3.08
• LOG S: -5.14
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7