2-[2-(dimethylamino)ethyl]-9-(2-ethylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 624167
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cnc(nc1)CC)CC2)CCN(C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C20H31N5O2/c1-4-17-21-13-16(14-22-17)19(27)24-9-7-20(8-10-24)6-5-18(26)25(15-20)12-11-23(2)3/h13-14H,4-12,15H2,1-3H3
• InChIKey: OBWLMEJKBBTFHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(2-ethylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(2-ethylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[(2-ethylpyrimidin-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4611614
• LogD (pH = 7.4): -0.6784197
• Log P: 0.42138073
• 摩尔折射率: 106.0266 cm^3
• 极化性: 40.213005 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.88
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5