(2S,4R)-N-(2-methoxyethyl)-4-[(naphthalen-1-ylmethyl)amino]-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 393775
• 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)NCCOC)C[C@H](C1)NCc1c2c(ccc1)cccc2)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1cccc2c1cccc2
• InChI: InChI=1S/C22H31N3O2/c1-16(2)25-15-19(13-21(25)22(26)23-11-12-27-3)24-14-18-9-6-8-17-7-4-5-10-20(17)18/h4-10,16,19,21,24H,11-15H2,1-3H3,(H,23,26)/t19-,21+/m1/s1
• InChIKey: YBLWHHVVSRGKCP-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(2-methoxyethyl)-4-[(naphthalen-1-ylmethyl)amino]-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-isopropyl-N-(2-methoxyethyl)-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4R)-1-isopropyl-N-(2-methoxyethyl)-4-[(1-naphthylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.642045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0688608
• LogD (pH = 7.4): 0.20229703
• Log P: 2.3209982
• 摩尔折射率: 109.1016 cm^3
• 极化性: 44.19558 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -2.24
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6