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

• ChemBase编号: 384190
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c2c(ccc1OC)cccc2)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NCc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C22H31N3O2/c1-5-23-22(26)20-12-17(14-25(20)15(2)3)24-13-19-18-9-7-6-8-16(18)10-11-21(19)27-4/h6-11,15,17,20,24H,5,12-14H2,1-4H3,(H,23,26)/t17-,20-/m0/s1
• InChIKey: ZLONSOWARVOLKD-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.479645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7504554
• LogD (pH = 7.4): 0.98455536
• Log P: 2.5671105
• 摩尔折射率: 109.2699 cm^3
• 极化性: 44.17804 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.45
• LOG S: -2.32
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4