3-(2-methoxyphenyl)-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: 481286
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)Cn2ncc(c2)NC(=O)CCc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C25H30N4O3/c1-32-22-5-3-2-4-17(22)6-9-23(30)28-20-14-27-29(15-20)16-24(31)26-13-18-12-19-7-8-21(18)25(19)10-11-25/h2-5,7-8,14-15,18-19,21H,6,9-13,16H2,1H3,(H,26,31)(H,28,30)/t18-,19-,21-/m1/s1
• InChIKey: HCDFRKHFZGGMOR-SFHLNBCPSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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: 3-(2-methoxyphenyl)-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]propanamide

理论计算性质

JChem

• Acid pKa: 11.824847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1961985
• LogD (pH = 7.4): 2.1962001
• Log P: 2.1962159
• 摩尔折射率: 135.1911 cm^3
• 极化性: 46.854874 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: 3.04
• LOG S: -4.96
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8