2-methyl-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 405950
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)C(NC(=O)c2sccc2)(C)C)CC1
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C19H24N2O2S/c1-18(2,21-16(22)15-4-3-9-24-15)17(23)20-11-12-10-13-5-6-14(12)19(13)7-8-19/h3-6,9,12-14H,7-8,10-11H2,1-2H3,(H,20,23)(H,21,22)/t12-,13-,14-/m1/s1
• InChIKey: VRAZBXMFHOIQOO-MGPQQGTHSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: 2-methyl-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(1,1-dimethyl-2-oxo-2-{[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]amino}ethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.262704
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.398136
• LogD (pH = 7.4): 2.398136
• Log P: 2.398136
• 摩尔折射率: 95.7108 cm^3
• 极化性: 36.406567 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.01
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5