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

• ChemBase编号: 348674
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(O)CO)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: OCC(CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccn1)O
• InChI: InChI=1S/C24H30N4O4/c29-18-21(30)17-26-14-10-24(11-15-26)22(31)27(16-20-8-4-5-12-25-20)23(32)28(24)13-9-19-6-2-1-3-7-19/h1-8,12,21,29-30H,9-11,13-18H2
• InChIKey: BETPQUFOIITBLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9976015
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3263757
• LogD (pH = 7.4): -0.5519915
• Log P: 0.5330549
• 摩尔折射率: 119.8863 cm^3
• 极化性: 46.700665 Å^3
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.89
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 8