N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 355553
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)C)CO)c(nc2c(c1)CCC2)OC
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C16H23N3O3/c1-19-8-11(7-12(19)9-20)17-15(21)13-6-10-4-3-5-14(10)18-16(13)22-2/h6,11-12,20H,3-5,7-9H2,1-2H3,(H,17,21)/t11-,12+/m1/s1
• InChIKey: IFRIYVUTJVKYPY-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.515633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6983712
• LogD (pH = 7.4): 0.007724004
• Log P: 0.48478895
• 摩尔折射率: 83.6585 cm^3
• 极化性: 31.922644 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.79
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4