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

• ChemBase编号: 616716
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)Cn2ncc(c2)NC(=O)CCOc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3)CCOc1ccccc1
• InChI: InChI=1S/C24H28N4O3/c29-22(8-11-31-20-4-2-1-3-5-20)27-19-14-26-28(15-19)16-23(30)25-13-17-12-18-6-7-21(17)24(18)9-10-24/h1-7,14-15,17-18,21H,8-13,16H2,(H,25,30)(H,27,29)/t17-,18-,21-/m1/s1
• InChIKey: UBDYSFFOJMURJQ-DBXWQHBBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.77146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8288776
• LogD (pH = 7.4): 1.8288771
• Log P: 1.8288949
• 摩尔折射率: 130.0665 cm^3
• 极化性: 45.01828 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.78
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9