8-(2-ethylpyrimidine-5-carbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 466643
• 分子式: C20H31N5O4
• 平均质量: 405.49124
• 单一同位素质量: 405.2376045
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cnc(nc1)CC)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc(nc1)CC)C
• InChI: InChI=1S/C20H31N5O4/c1-4-17-21-13-16(14-22-17)18(26)24-7-5-20(6-8-24)15-25(19(27)29-20)10-9-23(2)11-12-28-3/h13-14H,4-12,15H2,1-3H3
• InChIKey: UAMUOEAADDBQRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-ethylpyrimidine-5-carbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-ethylpyrimidine-5-carbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-ethylpyrimidin-5-yl)carbonyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.651146
• LogD (pH = 7.4): -0.86561424
• Log P: -0.0794836
• 摩尔折射率: 109.1745 cm^3
• 极化性: 41.65033 Å^3
• 极化表面积: 88.1 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: 7
• 质子供体: 0
• Log P: -1.19
• LOG S: -2.45
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8