8-(oxan-4-yl)-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 458357
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCOCC1)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)C1CCOCC1
• InChI: InChI=1S/C26H32N4O3/c31-24-26(12-16-28(17-13-26)23-10-18-33-19-11-23)30(15-9-21-6-2-1-3-7-21)25(32)29(24)20-22-8-4-5-14-27-22/h1-8,14,23H,9-13,15-20H2
• InChIKey: NCOSJVONLSVAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(oxan-4-yl)-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(oxan-4-yl)-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-phenylethyl)-3-(2-pyridinylmethyl)-8-(tetrahydro-2H-pyran-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.580053
• LogD (pH = 7.4): -0.25596473
• Log P: 1.814678
• 摩尔折射率: 126.107 cm^3
• 极化性: 49.09523 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -3.46
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6