N-[(3R,4S)-1-(1,3-dihydroxypropan-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-(thiophen-3-yl)propanamide

• ChemBase编号: 674107
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCc1cscc1)C(C)C)C(CO)CO
• Canonical SMILES: OCC(N1C[C@@H]([C@H](C1)NC(=O)CCc1cscc1)C(C)C)CO
• InChI: InChI=1S/C17H28N2O3S/c1-12(2)15-7-19(14(9-20)10-21)8-16(15)18-17(22)4-3-13-5-6-23-11-13/h5-6,11-12,14-16,20-21H,3-4,7-10H2,1-2H3,(H,18,22)/t15-,16+/m1/s1
• InChIKey: BTGVVDDUAHHEPX-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(1,3-dihydroxypropan-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-(thiophen-3-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-1-(1,3-dihydroxypropan-2-yl)-4-isopropylpyrrolidin-3-yl]-3-(thiophen-3-yl)propanamide
• 别名: N-{(3R*,4S*)-1-[2-hydroxy-1-(hydroxymethyl)ethyl]-4-isopropyl-3-pyrrolidinyl}-3-(3-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.6912565
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.804708
• LogD (pH = 7.4): -0.0625587
• Log P: 1.1100589
• 摩尔折射率: 92.1978 cm^3
• 极化性: 36.18289 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 2.23
• LOG S: -3.59
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8