(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(4-methoxynaphthalen-1-yl)methyl]amino}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 544825
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c2c(c(cc1)OC)cccc2)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C27H31N3O2/c1-28-27(31)25-15-21(17-30(25)22-13-18-7-3-4-8-19(18)14-22)29-16-20-11-12-26(32-2)24-10-6-5-9-23(20)24/h3-12,21-22,25,29H,13-17H2,1-2H3,(H,28,31)/t21-,25+/m1/s1
• InChIKey: VTRXFTZMIBEZMG-BWKNWUBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(4-methoxynaphthalen-1-yl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(4-methoxynaphthalen-1-yl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(4-methoxy-1-naphthyl)methyl]amino}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.74506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.002631011
• LogD (pH = 7.4): 1.4509921
• Log P: 3.5497096
• 摩尔折射率: 127.7013 cm^3
• 极化性: 51.065845 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 3.98
• LOG S: -3.87
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5