N-[(1R,3R)-3-aminocyclopentyl]-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 484833
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(C(=O)N[C@H]2C[C@H](N)CC2)oc(cc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C17H27N3O2/c1-12-6-8-20(9-7-12)11-15-4-5-16(22-15)17(21)19-14-3-2-13(18)10-14/h4-5,12-14H,2-3,6-11,18H2,1H3,(H,19,21)/t13-,14-/m1/s1
• InChIKey: QZOPLDGMJJEBHM-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-5-[(4-methylpiperidin-1-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.027204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.551902
• LogD (pH = 7.4): -2.2435918
• Log P: 0.8948995
• 摩尔折射率: 87.2314 cm^3
• 极化性: 33.723843 Å^3
• 极化表面积: 71.5 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: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.24
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 4