N-cyclopropyl-2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]pyridine-4-carboxamide

• ChemBase编号: 496698
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: O=C(c1ccnc(c1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)NC1CC1
• InChI: InChI=1S/C17H21N3O2/c21-17(19-11-1-2-11)10-5-6-18-16(7-10)20-8-12-13(9-20)15-4-3-14(12)22-15/h5-7,11-15H,1-4,8-9H2,(H,19,21)/t12-,13+,14+,15-
• InChIKey: OCHOWGIZTVPMEZ-PYHGIMPFSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.412145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9707644
• LogD (pH = 7.4): 1.029681
• Log P: 1.0304902
• 摩尔折射率: 83.3448 cm^3
• 极化性: 31.455017 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.8
• LOG S: -1.16
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3