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

• ChemBase编号: 530535
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: OCC(N1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1cccnc1)C
• InChI: InChI=1S/C24H30N4O3/c1-19(18-29)26-14-10-24(11-15-26)22(30)27(17-21-8-5-12-25-16-21)23(31)28(24)13-9-20-6-3-2-4-7-20/h2-8,12,16,19,29H,9-11,13-15,17-18H2,1H3
• InChIKey: AMAYSTGRUBNYFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.12156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6294166
• LogD (pH = 7.4): 0.13274157
• Log P: 1.498493
• 摩尔折射率: 118.8648 cm^3
• 极化性: 46.067814 Å^3
• 极化表面积: 76.98 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: 1
• Log P: 1.14
• LOG S: -3.04
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 7