N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}acetamide

• ChemBase编号: 354612
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNC[C@@H]1[C@@H]2C3(CC3)[C@H](C=C2)C1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3)C
• InChI: InChI=1S/C19H28N4O/c1-4-23-13(3)18(12(2)22-23)21-17(24)11-20-10-14-9-15-5-6-16(14)19(15)7-8-19/h5-6,14-16,20H,4,7-11H2,1-3H3,(H,21,24)/t14-,15-,16-/m1/s1
• InChIKey: RKHXKZLBFADPEO-BZUAXINKSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 11.444613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6420684
• LogD (pH = 7.4): -0.14117308
• Log P: 1.3764517
• 摩尔折射率: 109.2256 cm^3
• 极化性: 36.65804 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.55
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6