9-(4-methylpyrimidine-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 572254
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1c(ncnc1)C)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2cncnc2C)CCC1=O
• InChI: InChI=1S/C20H29N5O2/c1-15-17(11-21-14-22-15)19(27)24-9-6-20(7-10-24)5-3-18(26)25(13-20)16-4-8-23(2)12-16/h11,14,16H,3-10,12-13H2,1-2H3
• InChIKey: YPDJKDDZMQNEKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-methylpyrimidine-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-methylpyrimidine-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methylpyrimidin-5-yl)carbonyl]-2-(1-methylpyrrolidin-3-yl)-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): -3.305468
• LogD (pH = 7.4): -1.5313121
• Log P: -0.6695122
• 摩尔折射率: 103.9334 cm^3
• 极化性: 39.49061 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.71
• LOG S: -2.61
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2