N-[(1R,3S)-3-{[3-(4H-1,2,4-triazol-4-yl)propyl]carbamoyl}cyclopentyl]morpholine-4-carboxamide

• ChemBase编号: 498422
• 分子式: C16H26N6O3
• 平均质量: 350.41604
• 单一同位素质量: 350.20663872
• SMILES: C(=O)(N1CCOCC1)N[C@H]1C[C@@H](C(=O)NCCCn2cnnc2)CC1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NC(=O)N1CCOCC1)NCCCn1cnnc1
• InChI: InChI=1S/C16H26N6O3/c23-15(17-4-1-5-21-11-18-19-12-21)13-2-3-14(10-13)20-16(24)22-6-8-25-9-7-22/h11-14H,1-10H2,(H,17,23)(H,20,24)/t13-,14+/m0/s1
• InChIKey: GLQCQPHQMMZHNU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-{[3-(4H-1,2,4-triazol-4-yl)propyl]carbamoyl}cyclopentyl]morpholine-4-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-{[3-(1,2,4-triazol-4-yl)propyl]carbamoyl}cyclopentyl]morpholine-4-carboxamide
• 别名: N-[(1R*,3S*)-3-({[3-(4H-1,2,4-triazol-4-yl)propyl]amino}carbonyl)cyclopentyl]-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.831267
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9109691
• LogD (pH = 7.4): -1.9106948
• Log P: -1.9106913
• 摩尔折射率: 93.3013 cm^3
• 极化性: 34.935444 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.88
• LOG S: -1.46
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6