2-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase编号: 512445
• 分子式: C17H26FN3O
• 平均质量: 307.4062432
• 单一同位素质量: 307.20599069
• SMILES: N1(C[C@@H]([C@H](C1)N)C(C)C)CC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(CN1C[C@@H]([C@H](C1)N)C(C)C)NCCc1ccc(cc1)F
• InChI: InChI=1S/C17H26FN3O/c1-12(2)15-9-21(10-16(15)19)11-17(22)20-8-7-13-3-5-14(18)6-4-13/h3-6,12,15-16H,7-11,19H2,1-2H3,(H,20,22)/t15-,16+/m1/s1
• InChIKey: ZKNNOPOOAJJSFY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• 别名: 2-[(3R*,4S*)-3-amino-4-isopropyl-1-pyrrolidinyl]-N-[2-(4-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.120925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.998039
• LogD (pH = 7.4): -0.34128544
• Log P: 1.6028519
• 摩尔折射率: 86.458 cm^3
• 极化性: 33.767403 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.74
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6