2-[3-(dimethylamino)propyl]-9-(4-methylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 629633
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC2(CN(C(=O)CC2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)C(=O)c2cncnc2C)CCC1=O)C
• InChI: InChI=1S/C20H31N5O2/c1-16-17(13-21-15-22-16)19(27)24-11-7-20(8-12-24)6-5-18(26)25(14-20)10-4-9-23(2)3/h13,15H,4-12,14H2,1-3H3
• InChIKey: UKDXWPWRCTWFSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)propyl]-9-(4-methylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(dimethylamino)propyl]-9-(4-methylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(dimethylamino)propyl]-9-[(4-methylpyrimidin-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): -3.8814993
• LogD (pH = 7.4): -2.4500356
• Log P: -0.55775434
• 摩尔折射率: 106.2322 cm^3
• 极化性: 40.212593 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: -0.55
• LOG S: -2.76
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5