8-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 678063
• 分子式: C18H27N5O3S
• 平均质量: 393.50368
• 单一同位素质量: 393.18346075
• SMILES: c1(S(=O)(=O)C)c(nc(N2CCC3(CC(=O)NC3)CC2)nc1)C1CNCCC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C18H27N5O3S/c1-27(25,26)14-11-20-17(22-16(14)13-3-2-6-19-10-13)23-7-4-18(5-8-23)9-15(24)21-12-18/h11,13,19H,2-10,12H2,1H3,(H,21,24)
• InChIKey: YBOWQYJTWPNZCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.401065
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.8503013
• LogD (pH = 7.4): -2.5948517
• Log P: -0.715972
• 摩尔折射率: 103.634 cm^3
• 极化性: 40.13544 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.61
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 3