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

• ChemBase编号: 372091
• 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)CCCc1cnccc1
• Canonical SMILES: OCC(N1CCC2(CC1)C(=O)N(C(=O)N2CC)CCCc1cccnc1)C
• InChI: InChI=1S/C20H30N4O3/c1-3-24-19(27)23(11-5-7-17-6-4-10-21-14-17)18(26)20(24)8-12-22(13-9-20)16(2)15-25/h4,6,10,14,16,25H,3,5,7-9,11-13,15H2,1-2H3
• InChIKey: OVVLFBGFKXPFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(1-hydroxypropan-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(1-hydroxypropan-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(2-hydroxy-1-methylethyl)-3-[3-(3-pyridinyl)propyl]-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): -2.5732365
• LogD (pH = 7.4): -0.7906851
• Log P: 0.5753965
• 摩尔折射率: 103.6018 cm^3
• 极化性: 40.171677 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: 0.15
• LOG S: -2.76
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6