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

• ChemBase编号: 716858
• 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)NCc1cc2c(cc1)cccc2)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H29N3O/c1-27-26(30)25-15-23(17-29(25)24-13-21-8-4-5-9-22(21)14-24)28-16-18-10-11-19-6-2-3-7-20(19)12-18/h2-12,23-25,28H,13-17H2,1H3,(H,27,30)/t23-,25+/m1/s1
• InChIKey: NLJLWVMCVUPBFL-NOZRDPDXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.901195
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.24658236
• LogD (pH = 7.4): 1.7837163
• Log P: 3.7073808
• 摩尔折射率: 121.2381 cm^3
• 极化性: 48.583427 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: -4.03
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5