(2S,4S)-4-amino-N-ethyl-1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 540487
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(Cc2c3c(ccc2OC)cccc3)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c(OC)ccc2c1cccc2)N
• InChI: InChI=1S/C19H25N3O2/c1-3-21-19(23)17-10-14(20)11-22(17)12-16-15-7-5-4-6-13(15)8-9-18(16)24-2/h4-9,14,17H,3,10-12,20H2,1-2H3,(H,21,23)/t14-,17-/m0/s1
• InChIKey: LKTVEIPQBCQBTH-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-[(2-methoxy-1-naphthyl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.660655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8720248
• LogD (pH = 7.4): -0.58676654
• Log P: 1.3611472
• 摩尔折射率: 95.3279 cm^3
• 极化性: 38.639904 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.43
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5