N-[(1R,3S)-3-(morpholine-4-carbonyl)cyclopentyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 684684
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1n(c(c(c1C)CCC(=O)N[C@H]1C[C@@H](C(=O)N2CCOCC2)CC1)C)C
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)N1CCOCC1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H30N4O3/c1-13-17(14(2)22(3)21-13)6-7-18(24)20-16-5-4-15(12-16)19(25)23-8-10-26-11-9-23/h15-16H,4-12H2,1-3H3,(H,20,24)/t15-,16+/m0/s1
• InChIKey: PUVMIIWEYUWPHP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-(morpholine-4-carbonyl)cyclopentyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(1R,3S)-3-(morpholine-4-carbonyl)cyclopentyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(1R*,3S*)-3-(4-morpholinylcarbonyl)cyclopentyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.559243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22792248
• LogD (pH = 7.4): 0.2304114
• Log P: 0.23044322
• 摩尔折射率: 110.6733 cm^3
• 极化性: 38.04897 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.23
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5