(1R,3S)-N,N,2,2,3-pentamethyl-3-[3-(pyridin-3-yl)azetidine-1-carbonyl]cyclopentane-1-carboxamide

• ChemBase编号: 620355
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)[C@@]2(C([C@H](C(=O)N(C)C)CC2)(C)C)C)CC(C1)c1cnccc1
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)N1CC(C1)c1cccnc1)N(C)C
• InChI: InChI=1S/C20H29N3O2/c1-19(2)16(17(24)22(4)5)8-9-20(19,3)18(25)23-12-15(13-23)14-7-6-10-21-11-14/h6-7,10-11,15-16H,8-9,12-13H2,1-5H3/t16-,20+/m0/s1
• InChIKey: GSHCXNFYIPMDEW-OXJNMPFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2914957
• LogD (pH = 7.4): 1.3749176
• Log P: 1.3761218
• 摩尔折射率: 97.4916 cm^3
• 极化性: 38.010178 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.31
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3