(3R,5R)-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 645550
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCCC2)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C19H25N5O3/c25-17(21-9-12-3-4-15-16(7-12)23-19(27)22-15)13-8-14(11-20-10-13)18(26)24-5-1-2-6-24/h3-4,7,13-14,20H,1-2,5-6,8-11H2,(H,21,25)(H2,22,23,27)/t13-,14-/m1/s1
• InChIKey: HRKXYPDCDIBKED-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.7038765
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.26067
• LogD (pH = 7.4): -1.784565
• Log P: -0.22563131
• 摩尔折射率: 103.4321 cm^3
• 极化性: 38.380253 Å^3
• 极化表面积: 102.57 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: 4
• 质子供体: 4
• Log P: -0.48
• LOG S: -2.81
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 4