4-[(2S)-1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 652738
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)([C@H]1N(Cc2cnc(nc2)N2CCCCC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1cnc(nc1)N1CCCCC1)N1CCOCC1
• InChI: InChI=1S/C19H29N5O2/c25-18(22-9-11-26-12-10-22)17-5-4-8-24(17)15-16-13-20-19(21-14-16)23-6-2-1-3-7-23/h13-14,17H,1-12,15H2/t17-/m0/s1
• InChIKey: NKODQQYBPDIXGF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-L-prolyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2802817
• LogD (pH = 7.4): 1.0234493
• Log P: 1.1459744
• 摩尔折射率: 101.8426 cm^3
• 极化性: 38.55344 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.82
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4