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

• ChemBase编号: 388015
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC1Cc2c(C1)cccc2)CC(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CC(C)C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H29N3O/c1-13(2)11-22-12-17(10-18(22)19(23)20-3)21-16-8-14-6-4-5-7-15(14)9-16/h4-7,13,16-18,21H,8-12H2,1-3H3,(H,20,23)/t17-,18+/m1/s1
• InChIKey: DTEJBAOWIFJEJI-MSOLQXFVSA-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-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(2,3-dihydro-1H-inden-2-ylamino)-N-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(2,3-dihydro-1H-inden-2-ylamino)-1-isobutyl-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.941736
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4276652
• LogD (pH = 7.4): 0.0029532956
• Log P: 2.237734
• 摩尔折射率: 93.9195 cm^3
• 极化性: 36.92819 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: 2.51
• LOG S: -2.0
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4