(1R,3S)-3-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-N,N,2,2,3-pentamethylcyclopentane-1-carboxamide

• ChemBase编号: 409414
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C(=O)[C@@]2(C([C@H](C(=O)N(C)C)CC2)(C)C)C)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C
• InChI: InChI=1S/C23H34N2O3/c1-7-16-10-8-9-11-19(16)28-17-14-25(15-17)21(27)23(4)13-12-18(22(23,2)3)20(26)24(5)6/h8-11,17-18H,7,12-15H2,1-6H3/t18-,23+/m0/s1
• InChIKey: DIZXAHVOYODMBF-FDDCHVKYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-N,N,2,2,3-pentamethylcyclopentane-1-carboxamide
• IUPAC传统名: (1R,3S)-3-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-N,N,2,2,3-pentamethylcyclopentane-1-carboxamide
• 别名: (1R*,3S*)-3-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-N,N,2,2,3-pentamethylcyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5825102
• LogD (pH = 7.4): 3.5825136
• Log P: 3.5825138
• 摩尔折射率: 110.1363 cm^3
• 极化性: 43.193497 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.84
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5