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

• ChemBase编号: 667348
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1c2c(ccc1)cccc2)C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1cccc2c1cccc2)C
• InChI: InChI=1S/C22H31N3O/c1-15(2)24-22(26)21-12-19(14-25(21)16(3)4)23-13-18-10-7-9-17-8-5-6-11-20(17)18/h5-11,15-16,19,21,23H,12-14H2,1-4H3,(H,24,26)/t19-,21+/m1/s1
• InChIKey: VCKZHVCCQFOXIE-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.749656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.35448816
• LogD (pH = 7.4): 1.0172379
• Log P: 3.1413567
• 摩尔折射率: 107.2255 cm^3
• 极化性: 43.545036 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.84
• LOG S: -2.66
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4