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

• ChemBase编号: 789781
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCc2cscc2)C1)C(C)C)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)NC(=O)CCc1cscc1)C(C)C
• InChI: InChI=1S/C17H27N3O2S/c1-12(2)14-8-20(10-17(22)18-3)9-15(14)19-16(21)5-4-13-6-7-23-11-13/h6-7,11-12,14-15H,4-5,8-10H2,1-3H3,(H,18,22)(H,19,21)/t14-,15+/m1/s1
• InChIKey: MOVGDDVNRIFBJS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3-(thiophen-3-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-3-(thiophen-3-yl)propanamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}-3-(3-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.464584
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6467722
• LogD (pH = 7.4): 0.98231333
• Log P: 1.3252126
• 摩尔折射率: 92.7465 cm^3
• 极化性: 36.144253 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.27
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7