N-[(3R,4S)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-ethoxyacetamide

• ChemBase编号: 681246
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C[C@@H]([C@@H](NC(=O)COCC)C1)C(C)C
• Canonical SMILES: CCOCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C19H32N4O2/c1-5-25-12-18(24)21-17-11-23(10-16(17)13(2)3)9-15-8-20-22(4)19(15)14-6-7-14/h8,13-14,16-17H,5-7,9-12H2,1-4H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: QXNVZRLIHUORJY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-ethoxyacetamide
• IUPAC传统名: N-[(3R,4S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]-2-ethoxyacetamide
• 别名: N-{(3R*,4S*)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-isopropyl-3-pyrrolidinyl}-2-ethoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.300575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4384422
• LogD (pH = 7.4): 0.32927617
• Log P: 1.3294957
• 摩尔折射率: 110.5754 cm^3
• 极化性: 38.41064 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.39
• LOG S: -2.93
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8