(2S,4R)-4-amino-N-ethyl-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 790029
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)[C@H](c2cc3c(cc(cc3)OC)cc2)C)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](c1ccc2c(c1)ccc(c2)OC)C)N
• InChI: InChI=1S/C21H27N3O3/c1-4-23-20(25)19-11-17(22)12-24(19)21(26)13(2)14-5-6-16-10-18(27-3)8-7-15(16)9-14/h5-10,13,17,19H,4,11-12,22H2,1-3H3,(H,23,25)/t13-,17+,19-/m0/s1
• InChIKey: BKEDIYUFUGCRFV-IRWQIABSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-[(2S)-2-(6-methoxy-2-naphthyl)propanoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.555121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6988158
• LogD (pH = 7.4): -0.49701795
• Log P: 1.2408944
• 摩尔折射率: 104.2829 cm^3
• 极化性: 41.97716 Å^3
• 极化表面积: 84.66 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: 1.7
• LOG S: -3.35
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5