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

• ChemBase编号: 410413
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CC(C)C)Cc1ncccc1
• Canonical SMILES: OCC(N1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)Cc1ccccn1)C
• InChI: InChI=1S/C20H30N4O3/c1-15(2)12-24-19(27)23(13-17-6-4-5-9-21-17)18(26)20(24)7-10-22(11-8-20)16(3)14-25/h4-6,9,15-16,25H,7-8,10-14H2,1-3H3
• InChIKey: NPDHCILRQKHRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-hydroxypropan-2-yl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-hydroxypropan-2-yl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-hydroxy-1-methylethyl)-1-isobutyl-3-(2-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): -2.262128
• LogD (pH = 7.4): -0.55383605
• Log P: 0.8111337
• 摩尔折射率: 102.7192 cm^3
• 极化性: 40.170403 Å^3
• 极化表面积: 76.98 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: 1
• Log P: 0.37
• LOG S: -2.42
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 5