N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 536828
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCN(CC3)CC)CC2)c(oc(c1)C)C
• Canonical SMILES: CCN1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C18H29N3O2/c1-4-21-9-7-14(8-10-21)19-16-5-6-17(16)20-18(22)15-11-12(2)23-13(15)3/h11,14,16-17,19H,4-10H2,1-3H3,(H,20,22)/t16-,17+/m1/s1
• InChIKey: YAHZRRLGYAJTRW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-2,5-dimethylfuran-3-carboxamide
• 别名: N-{(1S*,2R*)-2-[(1-ethyl-4-piperidinyl)amino]cyclobutyl}-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.694875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.076538
• LogD (pH = 7.4): -1.6855849
• Log P: 1.1314726
• 摩尔折射率: 92.6514 cm^3
• 极化性: 35.41354 Å^3
• 极化表面积: 57.51 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: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.17
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 5