1-ethyl-2,5-dimethyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 459631
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N[C@@H]1[C@H](NC2CCOCC2)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C18H29N3O2/c1-4-21-12(2)11-15(13(21)3)18(22)20-17-6-5-16(17)19-14-7-9-23-10-8-14/h11,14,16-17,19H,4-10H2,1-3H3,(H,20,22)/t16-,17+/m1/s1
• InChIKey: JZROOBQQWHCIJM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2,5-dimethyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 1-ethyl-2,5-dimethyl-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]pyrrole-3-carboxamide
• 别名: 1-ethyl-2,5-dimethyl-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.372499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9620382
• LogD (pH = 7.4): -0.97922105
• Log P: 1.2291672
• 摩尔折射率: 92.8179 cm^3
• 极化性: 35.338394 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: 1.11
• LOG S: -2.48
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 5