(1S,3R)-N-cyclohexyl-3-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamido]cyclopentane-1-carboxamide

• ChemBase编号: 636065
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1=C(CCC(=O)N[C@H]2C[C@@H](C(=O)NC3CCCCC3)CC2)CCC(=O)N1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)NC1CCCCC1)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C19H30N4O3/c24-17(10-8-15-9-11-18(25)23-22-15)20-16-7-6-13(12-16)19(26)21-14-4-2-1-3-5-14/h13-14,16H,1-12H2,(H,20,24)(H,21,26)(H,23,25)/t13-,16+/m0/s1
• InChIKey: UDELSCPTUWGOMG-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-cyclohexyl-3-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamido]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-cyclohexyl-3-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamido]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-cyclohexyl-3-{[3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanoyl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.884456
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.61269355
• LogD (pH = 7.4): 0.6127337
• Log P: 0.61274695
• 摩尔折射率: 97.3658 cm^3
• 极化性: 37.931522 Å^3
• 极化表面积: 99.66 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: 4
• 质子供体: 3
• Log P: -1.19
• LOG S: -2.14
• 极化表面积: 99.66 Å^2
• 可自由旋转的化学键: 6