2-(cyclopropylmethyl)-9-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 592028
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cn1c(=O)nccc1)CC2)CC1CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)Cn1cccnc1=O
• InChI: InChI=1S/C19H26N4O3/c24-16-4-5-19(14-23(16)12-15-2-3-15)6-10-21(11-7-19)17(25)13-22-9-1-8-20-18(22)26/h1,8-9,15H,2-7,10-14H2
• InChIKey: QDLFNXNGPNILQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[2-(2-oxopyrimidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[(2-oxopyrimidin-1(2H)-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.237326
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.63921756
• LogD (pH = 7.4): -0.63921696
• Log P: -0.63921696
• 摩尔折射率: 96.7798 cm^3
• 极化性: 36.96732 Å^3
• 极化表面积: 73.29 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: 4
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.14
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4