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

• ChemBase编号: 442731
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)Cn2ncc(c2)NC(=O)c2c(occ2)C)CC1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccoc1C)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C21H24N4O3/c1-13-17(4-7-28-13)20(27)24-16-10-23-25(11-16)12-19(26)22-9-14-8-15-2-3-18(14)21(15)5-6-21/h2-4,7,10-11,14-15,18H,5-6,8-9,12H2,1H3,(H,22,26)(H,24,27)/t14-,15-,18-/m1/s1
• InChIKey: ILJUYMMANAWVIB-IIDMSEBBSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-({[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-[1-({[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]carbamoyl}methyl)pyrazol-4-yl]furan-3-carboxamide
• 别名: 2-methyl-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-furamide

理论计算性质

JChem

• Acid pKa: 12.973446
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2689428
• LogD (pH = 7.4): 1.2689586
• Log P: 1.2689599
• 摩尔折射率: 117.7386 cm^3
• 极化性: 39.29657 Å^3
• 极化表面积: 89.16 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: 1.85
• LOG S: -3.55
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 6