(2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 830955
• 分子式: C26H29N3O
• 平均质量: 399.52796
• 单一同位素质量: 399.23106256
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c2c(ccc1)cccc2)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1cccc2c1cccc2
• InChI: InChI=1S/C26H29N3O/c1-27-26(30)25-15-22(17-29(25)23-13-19-8-2-3-9-20(19)14-23)28-16-21-11-6-10-18-7-4-5-12-24(18)21/h2-12,22-23,25,28H,13-17H2,1H3,(H,27,30)/t22-,25-/m0/s1
• InChIKey: PHZWBUINAZXAEH-DHLKQENFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-[(1-naphthylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.8342705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15521887
• LogD (pH = 7.4): 1.5798448
• Log P: 3.7073808
• 摩尔折射率: 121.2381 cm^3
• 极化性: 48.584198 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.06
• LOG S: -3.71
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5