(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(naphthalen-2-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 360995
• 分子式: C26H30ClN3O2
• 平均质量: 451.9883
• 单一同位素质量: 451.2026549
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1cc2c(cc1)cccc2)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H30ClN3O2/c1-32-12-11-28-26(31)25-15-24(18-30(25)17-20-5-4-8-23(27)14-20)29-16-19-9-10-21-6-2-3-7-22(21)13-19/h2-10,13-14,24-25,29H,11-12,15-18H2,1H3,(H,28,31)/t24-,25-/m0/s1
• InChIKey: KOVBDOZOJWFOTP-DQEYMECFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(naphthalen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(naphthalen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-(2-methoxyethyl)-4-[(2-naphthylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.902319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7223587
• LogD (pH = 7.4): 1.9700152
• Log P: 3.8761332
• 摩尔折射率: 129.3516 cm^3
• 极化性: 51.944324 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.92
• LOG S: -4.1
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8