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

• ChemBase编号: 641274
• 分子式: C28H33N3O
• 平均质量: 427.58112
• 单一同位素质量: 427.26236269
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC1Cc2c(C1)cccc2)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1cccc2)NC1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C28H33N3O/c1-19(2)29-28(32)27-16-25(30-24-14-21-9-3-4-10-22(21)15-24)18-31(27)17-23-12-7-11-20-8-5-6-13-26(20)23/h3-13,19,24-25,27,30H,14-18H2,1-2H3,(H,29,32)/t25-,27+/m1/s1
• InChIKey: JVHMVKLZLUHRDJ-VPUSJEBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.710991
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9066231
• LogD (pH = 7.4): 2.2523267
• Log P: 4.480764
• 摩尔折射率: 130.4055 cm^3
• 极化性: 52.27804 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: 4.81
• LOG S: -4.35
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5