(2S,4R)-4-(cycloheptylamino)-1-(naphthalen-1-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 773505
• 分子式: C26H37N3O
• 平均质量: 407.59148
• 单一同位素质量: 407.29366282
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC1CCCCCC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1cccc2)NC1CCCCCC1)C
• InChI: InChI=1S/C26H37N3O/c1-19(2)27-26(30)25-16-23(28-22-13-5-3-4-6-14-22)18-29(25)17-21-12-9-11-20-10-7-8-15-24(20)21/h7-12,15,19,22-23,25,28H,3-6,13-14,16-18H2,1-2H3,(H,27,30)/t23-,25+/m1/s1
• InChIKey: DSEJDZNUMYZIRZ-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(cycloheptylamino)-1-(naphthalen-1-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(cycloheptylamino)-N-isopropyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(cycloheptylamino)-N-isopropyl-1-(1-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.885589
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0198243
• LogD (pH = 7.4): 1.8361406
• Log P: 4.611813
• 摩尔折射率: 123.6733 cm^3
• 极化性: 50.190018 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: 5.42
• LOG S: -3.77
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5