3-(2-methyl-1H-imidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide

• ChemBase编号: 622820
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(C[C@@H]([C@H](C1)CCC)NC(=O)CCn1c(ncc1)C)C1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCn1ccnc1C)C1CCOCC1
• InChI: InChI=1S/C19H32N4O2/c1-3-4-16-13-23(17-6-11-25-12-7-17)14-18(16)21-19(24)5-9-22-10-8-20-15(22)2/h8,10,16-18H,3-7,9,11-14H2,1-2H3,(H,21,24)/t16-,18-/m0/s1
• InChIKey: JTVIHUKVSCKRCM-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]propanamide
• 别名: 3-(2-methyl-1H-imidazol-1-yl)-N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.727946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.764469
• LogD (pH = 7.4): -1.7003869
• Log P: 0.62973946
• 摩尔折射率: 98.5327 cm^3
• 极化性: 38.502075 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.89
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7