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

• ChemBase编号: 440974
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCOc2ccccc2)C1)C(C)C)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)C(C)C)NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C19H29N3O3/c1-14(2)16-11-22(13-19(24)20-3)12-17(16)21-18(23)9-10-25-15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3,(H,20,24)(H,21,23)/t16-,17+/m1/s1
• InChIKey: LBQCATPVELNIKZ-SJORKVTESA-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-phenoxypropanamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-3-phenoxypropanamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 15.398205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.95220596
• LogD (pH = 7.4): 0.67687935
• Log P: 1.0197785
• 摩尔折射率: 96.9793 cm^3
• 极化性: 38.162796 Å^3
• 极化表面积: 70.67 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: 2.0
• LOG S: -3.44
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8