N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-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: 730145
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNc2ncc(C(=O)NCc3nc(on3)C(C)C)cc2)CC1
• Canonical SMILES: O=C(c1ccc(nc1)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C22H27N5O2/c1-13(2)21-26-19(27-29-21)12-25-20(28)14-3-6-18(23-10-14)24-11-15-9-16-4-5-17(15)22(16)7-8-22/h3-6,10,13,15-17H,7-9,11-12H2,1-2H3,(H,23,24)(H,25,28)/t15-,16-,17-/m1/s1
• InChIKey: ZEUKRTDRCMDRGU-BRWVUGGUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-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-[(5-isopropyl-1,2,4-oxadiazol-3-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-[(5-isopropyl-1,2,4-oxadiazol-3-yl)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: 14.219254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8536441
• LogD (pH = 7.4): 2.9836297
• Log P: 2.9855814
• 摩尔折射率: 113.5421 cm^3
• 极化性: 41.400658 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.96
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6