N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}pyridine-3-carboxamide

• ChemBase编号: 721864
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNc2ncc(C(=O)NCc3onc(c3)CCC)cc2)CC1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C23H28N4O2/c1-2-3-18-11-19(29-27-18)14-26-22(28)15-4-7-21(24-12-15)25-13-16-10-17-5-6-20(16)23(17)8-9-23/h4-7,11-12,16-17,20H,2-3,8-10,13-14H2,1H3,(H,24,25)(H,26,28)/t16-,17-,20-/m1/s1
• InChIKey: NMGYEOPLWUXESL-MBOZVWFJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}pyridine-3-carboxamide
• 别名: N-[(3-propyl-5-isoxazolyl)methyl]-6-{[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.29914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5937178
• LogD (pH = 7.4): 2.7221334
• Log P: 2.7240653
• 摩尔折射率: 114.9121 cm^3
• 极化性: 42.256737 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.14
• LOG S: -5.6
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6