(3R,5S)-N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 581753
• 分子式: C16H23N5O5
• 平均质量: 365.38432
• 单一同位素质量: 365.16991886
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H23N5O5/c22-13(18-8-12-9-19-16(25)20-14(12)23)10-5-11(7-17-6-10)15(24)21-1-3-26-4-2-21/h9-11,17H,1-8H2,(H,18,22)(H2,19,20,23,25)/t10-,11+/m1/s1
• InChIKey: OAMRSZAUZWQPNB-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.746151
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -6.0033073
• LogD (pH = 7.4): -4.529061
• Log P: -3.330319
• 摩尔折射率: 90.256 cm^3
• 极化性: 34.997063 Å^3
• 极化表面积: 128.87 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: 6
• 质子供体: 4
• Log P: -1.87
• LOG S: -1.58
• 极化表面积: 136.39 Å^2
• 可自由旋转的化学键: 4