(1R,2S)-N-butyl-2-(3-phenoxyazetidine-1-carbonyl)cyclohexane-1-carboxamide

• ChemBase编号: 511891
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)[C@@H]2[C@H](C(=O)NCCCC)CCCC2)CC(C1)Oc1ccccc1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C21H30N2O3/c1-2-3-13-22-20(24)18-11-7-8-12-19(18)21(25)23-14-17(15-23)26-16-9-5-4-6-10-16/h4-6,9-10,17-19H,2-3,7-8,11-15H2,1H3,(H,22,24)/t18-,19+/m1/s1
• InChIKey: YDNGEIGCQZQMEN-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-butyl-2-(3-phenoxyazetidine-1-carbonyl)cyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-butyl-2-(3-phenoxyazetidine-1-carbonyl)cyclohexane-1-carboxamide
• 别名: (1R*,2S*)-N-butyl-2-[(3-phenoxy-1-azetidinyl)carbonyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.605343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0262341
• LogD (pH = 7.4): 3.0262346
• Log P: 3.0262346
• 摩尔折射率: 100.5473 cm^3
• 极化性: 39.588654 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.18
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7