3-[(3R,4S)-3-[2-(4-methylphenoxy)acetamido]-4-(propan-2-yl)pyrrolidin-1-yl]propanamide

• ChemBase编号: 313864
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: [C@H]1([C@H](CN(C1)CCC(=O)N)C(C)C)NC(=O)COc1ccc(cc1)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)COc1ccc(cc1)C)CCC(=O)N)C
• InChI: InChI=1S/C19H29N3O3/c1-13(2)16-10-22(9-8-18(20)23)11-17(16)21-19(24)12-25-15-6-4-14(3)5-7-15/h4-7,13,16-17H,8-12H2,1-3H3,(H2,20,23)(H,21,24)/t16-,17+/m1/s1
• InChIKey: HJLJGRLWFMJNOC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-[2-(4-methylphenoxy)acetamido]-4-(propan-2-yl)pyrrolidin-1-yl]propanamide
• IUPAC传统名: 3-[(3S,4R)-3-isopropyl-4-[2-(4-methylphenoxy)acetamido]pyrrolidin-1-yl]propanamide
• 别名: 3-((3S*,4R*)-3-isopropyl-4-{[(4-methylphenoxy)acetyl]amino}-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.299954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8959463
• LogD (pH = 7.4): -0.3068148
• Log P: 1.3095238
• 摩尔折射率: 97.1238 cm^3
• 极化性: 38.08526 Å^3
• 极化表面积: 84.66 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: 1.44
• LOG S: -2.96
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8