(1S,3R)-3-amino-N-{2-[2-(3-methylbutoxy)phenyl]ethyl}cyclopentane-1-carboxamide

• ChemBase编号: 350191
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)NCCc1c(OCCC(C)C)cccc1
• Canonical SMILES: CC(CCOc1ccccc1CCNC(=O)[C@H]1CC[C@H](C1)N)C
• InChI: InChI=1S/C19H30N2O2/c1-14(2)10-12-23-18-6-4-3-5-15(18)9-11-21-19(22)16-7-8-17(20)13-16/h3-6,14,16-17H,7-13,20H2,1-2H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: SKAOQHVBHCEUAO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{2-[2-(3-methylbutoxy)phenyl]ethyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{2-[2-(3-methylbutoxy)phenyl]ethyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-{2-[2-(3-methylbutoxy)phenyl]ethyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.968788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18940875
• LogD (pH = 7.4): 0.21486612
• Log P: 2.835102
• 摩尔折射率: 93.5438 cm^3
• 极化性: 36.954697 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.9
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 8