4-{1-[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidin-4-yl}pyrimidine

• ChemBase编号: 685207
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)N2CCCC2)CNC1)N1CCC(c2ncncc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncn1)[C@H]1CNC[C@@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H29N5O2/c26-19(24-7-1-2-8-24)16-11-17(13-22-12-16)20(27)25-9-4-15(5-10-25)18-3-6-21-14-23-18/h3,6,14-17,22H,1-2,4-5,7-13H2/t16-,17-/m1/s1
• InChIKey: CDTGVSRZWIDVBU-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidin-4-yl}pyrimidine
• IUPAC传统名: 4-{1-[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidin-4-yl}pyrimidine
• 别名: 4-(1-{[(3R*,5R*)-5-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]carbonyl}piperidin-4-yl)pyrimidine

理论计算性质

Provided by Chembridge

• Log P: -0.25
• LOG S: -3.0
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 102.8314 cm^3
• 极化性: 39.774162 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4559662
• LogD (pH = 7.4): -1.9796354
• Log P: -0.4210299