(1S,3R)-N,2,2,3-tetramethyl-3-[3-(2-methylphenoxy)azetidine-1-carbonyl]cyclopentane-1-carboxamide

• ChemBase编号: 419947
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)[C@]2(C([C@@H](C(=O)NC)CC2)(C)C)C)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: CNC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C21H30N2O3/c1-14-8-6-7-9-17(14)26-15-12-23(13-15)19(25)21(4)11-10-16(18(24)22-5)20(21,2)3/h6-9,15-16H,10-13H2,1-5H3,(H,22,24)/t16-,21+/m1/s1
• InChIKey: YWXHZPSKXIAHDE-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N,2,2,3-tetramethyl-3-[3-(2-methylphenoxy)azetidine-1-carbonyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N,2,2,3-tetramethyl-3-[3-(2-methylphenoxy)azetidine-1-carbonyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N,2,2,3-tetramethyl-3-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.7972555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9142659
• LogD (pH = 7.4): 2.914269
• Log P: 2.914269
• 摩尔折射率: 100.6386 cm^3
• 极化性: 39.51282 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.92
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4