2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 483384
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(N2C[C@@H]3[C@H](C2)[C@@H]2O[C@H]3CC2)c(cc2c(n1)CCC2)C(=O)N
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H21N3O2/c18-16(21)10-6-9-2-1-3-13(9)19-17(10)20-7-11-12(8-20)15-5-4-14(11)22-15/h6,11-12,14-15H,1-5,7-8H2,(H2,18,21)/t11-,12+,14+,15-
• InChIKey: JDFFLQDIOOKKPY-IKARSPCKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.060616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6140726
• LogD (pH = 7.4): 1.2058586
• Log P: 1.222851
• 摩尔折射率: 83.6943 cm^3
• 极化性: 31.30491 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.13
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 2