1-methyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 482892
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1(c(C(=O)N[C@@H]2[C@H](NC3CCOCC3)CC2)ccc1c1ccccc1)C
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C21H27N3O2/c1-24-19(15-5-3-2-4-6-15)9-10-20(24)21(25)23-18-8-7-17(18)22-16-11-13-26-14-12-16/h2-6,9-10,16-18,22H,7-8,11-14H2,1H3,(H,23,25)/t17-,18+/m1/s1
• InChIKey: PVRYYRHPOUOPGX-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-methyl-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]-5-phenylpyrrole-2-carboxamide
• 别名: 1-methyl-5-phenyl-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.86318
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2307376
• LogD (pH = 7.4): -0.24789448
• Log P: 1.9604642
• 摩尔折射率: 102.6611 cm^3
• 极化性: 40.92143 Å^3
• 极化表面积: 55.29 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: 2
• Log P: 2.33
• LOG S: -3.77
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 5