(3R,5R)-5-(morpholine-4-carbonyl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 764954
• 分子式: C20H25N5O4
• 平均质量: 399.4436
• 单一同位素质量: 399.19065431
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H25N5O4/c26-18(22-12-17-23-16-4-2-1-3-15(16)19(27)24-17)13-9-14(11-21-10-13)20(28)25-5-7-29-8-6-25/h1-4,13-14,21H,5-12H2,(H,22,26)(H,23,24,27)/t13-,14-/m1/s1
• InChIKey: SPUBUQXDYAPQRM-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-5-(morpholine-4-carbonyl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-5-(morpholine-4-carbonyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-3-carboxamide
• 别名: (3R*,5R*)-5-(morpholin-4-ylcarbonyl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.732673
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.3045926
• LogD (pH = 7.4): -2.825861
• Log P: -1.6204118
• 摩尔折射率: 107.247 cm^3
• 极化性: 40.32864 Å^3
• 极化表面积: 112.13 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: 3
• Log P: -0.88
• LOG S: -2.67
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 4