N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide

• ChemBase编号: 612116
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: n1c(c(OCC(=O)N[C@@H]2[C@H](NC3CCCCCCC3)CC2)ccc1C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N[C@H]1CC[C@H]1NC1CCCCCCC1
• InChI: InChI=1S/C22H35N3O2/c1-3-18-21(14-11-16(2)23-18)27-15-22(26)25-20-13-12-19(20)24-17-9-7-5-4-6-8-10-17/h11,14,17,19-20,24H,3-10,12-13,15H2,1-2H3,(H,25,26)/t19-,20+/m1/s1
• InChIKey: MVDPSRKFRXLPPG-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide
• 别名: N-[(1S*,2R*)-2-(cyclooctylamino)cyclobutyl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetamide

理论计算性质

JChem

• Acid pKa: 14.384963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5296174
• LogD (pH = 7.4): 0.75715154
• Log P: 3.305231
• 摩尔折射率: 106.7997 cm^3
• 极化性: 42.538044 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 4.25
• LOG S: -5.55
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7