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

• ChemBase编号: 610343
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)c2cncnc2C)CCC1=O)C
• InChI: InChI=1S/C19H29N5O2/c1-15-16(12-20-14-21-15)18(26)23-8-6-19(7-9-23)5-4-17(25)24(13-19)11-10-22(2)3/h12,14H,4-11,13H2,1-3H3
• InChIKey: CWRJXXAFQFWUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(4-methylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(4-methylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-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): -3.4724133
• LogD (pH = 7.4): -1.7170776
• Log P: -0.6177141
• 摩尔折射率: 101.3668 cm^3
• 极化性: 38.375366 Å^3
• 极化表面积: 69.64 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: 0
• Log P: -0.76
• LOG S: -2.48
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4