8-(2-ethylpyrimidine-5-carbonyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 615746
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2cnc(nc2)CC)CCC1=O
• InChI: InChI=1S/C18H26N4O3/c1-2-15-19-10-14(11-20-15)17(25)22-7-3-5-18(13-22)6-4-16(24)21(12-18)8-9-23/h10-11,23H,2-9,12-13H2,1H3
• InChIKey: LXXVWLISNCKRFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-ethylpyrimidine-5-carbonyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-ethylpyrimidine-5-carbonyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-ethyl-5-pyrimidinyl)carbonyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12550455
• LogD (pH = 7.4): -0.12549227
• Log P: -0.12549213
• 摩尔折射率: 94.1458 cm^3
• 极化性: 35.660065 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.06
• LOG S: -2.13
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4