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

• ChemBase编号: 635504
• 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)NC1Cc2c(C1)cccc2)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1cccc2)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H29N3O/c1-27-26(30)25-15-23(28-22-13-19-8-2-3-9-20(19)14-22)17-29(25)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)/t23-,25+/m1/s1
• InChIKey: ZECKRIWXVAGPQP-NOZRDPDXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.884088
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.19570649
• LogD (pH = 7.4): 1.4823315
• 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: 3.97
• LOG S: -3.48
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5