N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide

• ChemBase编号: 589080
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C(=O)(N[C@@H]1[C@H](NC2CCCCC2)CC1)c1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)CCCO2)N[C@H]1CC[C@H]1NC1CCCCC1
• InChI: InChI=1S/C20H28N2O2/c23-20(15-8-11-19-14(13-15)5-4-12-24-19)22-18-10-9-17(18)21-16-6-2-1-3-7-16/h8,11,13,16-18,21H,1-7,9-10,12H2,(H,22,23)/t17-,18+/m1/s1
• InChIKey: LEZJPGZUFMSJPA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• 别名: N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]-6-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.207756
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.118786775
• LogD (pH = 7.4): 0.8661383
• Log P: 3.3345468
• 摩尔折射率: 95.0269 cm^3
• 极化性: 37.037537 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.55
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4