8-(2-cyclopropylpyrimidine-5-carbonyl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 698873
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)c2cnc(nc2)C2CC2)CCC1=O)C
• InChI: InChI=1S/C21H31N5O2/c1-24(2)10-11-25-14-21(8-6-18(25)27)7-3-9-26(15-21)20(28)17-12-22-19(23-13-17)16-4-5-16/h12-13,16H,3-11,14-15H2,1-2H3
• InChIKey: YKNFVGDDVYXKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-cyclopropylpyrimidine-5-carbonyl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-cyclopropylpyrimidine-5-carbonyl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-cyclopropylpyrimidin-5-yl)carbonyl]-2-[2-(dimethylamino)ethyl]-2,8-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): -2.2489889
• LogD (pH = 7.4): -0.46625254
• Log P: 0.63354754
• 摩尔折射率: 108.6449 cm^3
• 极化性: 41.327442 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: -0.44
• LOG S: -2.94
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5