N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 339242
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1(c(ncc1)CC)CCC(=O)N[C@@H]1[C@H](NC2CCCCC2)CC1
• Canonical SMILES: CCc1nccn1CCC(=O)N[C@H]1CC[C@H]1NC1CCCCC1
• InChI: InChI=1S/C18H30N4O/c1-2-17-19-11-13-22(17)12-10-18(23)21-16-9-8-15(16)20-14-6-4-3-5-7-14/h11,13-16,20H,2-10,12H2,1H3,(H,21,23)/t15-,16+/m1/s1
• InChIKey: AMKJYMUZHBSEQE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(2-ethylimidazol-1-yl)propanamide
• 别名: N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.806989
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2157621
• LogD (pH = 7.4): -0.67177004
• Log P: 1.9939806
• 摩尔折射率: 91.1 cm^3
• 极化性: 35.963768 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.5
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7