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

• ChemBase编号: 356267
• 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)NC(C)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cccc2)NC(C)C
• InChI: InChI=1S/C21H29N3O/c1-4-22-21(25)20-12-19(23-15(2)3)14-24(20)13-16-9-10-17-7-5-6-8-18(17)11-16/h5-11,15,19-20,23H,4,12-14H2,1-3H3,(H,22,25)/t19-,20+/m1/s1
• InChIKey: KULJHUBMDDIIAK-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.928067
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.68521523
• LogD (pH = 7.4): 0.20894961
• Log P: 2.7247818
• 摩尔折射率: 102.8067 cm^3
• 极化性: 41.69734 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: 3.36
• LOG S: -2.31
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4