6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 657786
• 分子式: C20H29N5O4
• 平均质量: 403.47536
• 单一同位素质量: 403.22195443
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H29N5O4/c26-17-12-16(21-20(29)22-17)19(28)24-10-5-15(6-11-24)25-9-3-4-14(13-25)18(27)23-7-1-2-8-23/h12,14-15H,1-11,13H2,(H2,21,22,26,29)
• InChIKey: UOAREGNDICMZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.737002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.672046
• LogD (pH = 7.4): -3.4074795
• Log P: -2.314486
• 摩尔折射率: 107.7258 cm^3
• 极化性: 40.853462 Å^3
• 极化表面积: 102.06 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: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -3.01
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 3