N-[(3R,4S)-1-(2-amino-2-methylpropyl)-4-propylpyrrolidin-3-yl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 556156
• 分子式: C18H33N5O
• 平均质量: 335.48752
• 单一同位素质量: 335.2685107
• SMILES: N1(C[C@H](NC(=O)CCn2nc(cc2)C)[C@H](C1)CCC)CC(N)(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCn1ccc(n1)C)CC(N)(C)C
• InChI: InChI=1S/C18H33N5O/c1-5-6-15-11-22(13-18(3,4)19)12-16(15)20-17(24)8-10-23-9-7-14(2)21-23/h7,9,15-16H,5-6,8,10-13,19H2,1-4H3,(H,20,24)/t15-,16-/m0/s1
• InChIKey: GNSJJARNDBKESH-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-amino-2-methylpropyl)-4-propylpyrrolidin-3-yl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-1-(2-amino-2-methylpropyl)-4-propylpyrrolidin-3-yl]-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-methylpropyl)-4-propyl-3-pyrrolidinyl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.827756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7654312
• LogD (pH = 7.4): -1.7033646
• Log P: 0.8996807
• 摩尔折射率: 108.2667 cm^3
• 极化性: 38.211483 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.88
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 8