N-[1-(4-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]oxane-4-carboxamide

• ChemBase编号: 615802
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)c2ccc(n3ncc(c3)NC(=O)C3CCOCC3)cc2)CC1
• Canonical SMILES: O=C(C1CCOCC1)Nc1cnn(c1)c1ccc(cc1)C(=O)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C26H30N4O3/c31-24(27-14-19-13-20-3-6-23(19)26(20)9-10-26)17-1-4-22(5-2-17)30-16-21(15-28-30)29-25(32)18-7-11-33-12-8-18/h1-6,15-16,18-20,23H,7-14H2,(H,27,31)(H,29,32)/t19-,20-,23-/m1/s1
• InChIKey: RISFACMGUKTWPH-TXTKFYIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]oxane-4-carboxamide
• IUPAC传统名: N-[1-(4-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]carbamoyl}phenyl)pyrazol-4-yl]oxane-4-carboxamide
• 别名: N-{1-[4-({[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.694763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.333533
• LogD (pH = 7.4): 2.3335214
• Log P: 2.3335423
• 摩尔折射率: 128.7856 cm^3
• 极化性: 48.43833 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.56
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6