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

• ChemBase编号: 830501
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c2c(ccc1)cccc2)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NCc1cccc2c1cccc2
• InChI: InChI=1S/C21H29N3O/c1-4-22-21(25)20-12-18(14-24(20)15(2)3)23-13-17-10-7-9-16-8-5-6-11-19(16)17/h5-11,15,18,20,23H,4,12-14H2,1-3H3,(H,22,25)/t18-,20-/m0/s1
• InChIKey: FOZLCLUTTGFJBA-ICSRJNTNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.831391
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7693751
• LogD (pH = 7.4): 0.6007596
• Log P: 2.7247818
• 摩尔折射率: 102.8067 cm^3
• 极化性: 41.698147 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: 3.53
• LOG S: -2.18
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4