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

• ChemBase编号: 647839
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC1Cc2c(C1)cccc2)C(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(C)C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H27N3O/c1-12(2)21-11-16(10-17(21)18(22)19-3)20-15-8-13-6-4-5-7-14(13)9-15/h4-7,12,15-17,20H,8-11H2,1-3H3,(H,19,22)/t16-,17+/m1/s1
• InChIKey: AGDICLGGCBVUSN-SJORKVTESA-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-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(2,3-dihydro-1H-inden-2-ylamino)-1-isopropyl-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(2,3-dihydro-1H-inden-2-ylamino)-1-isopropyl-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.908904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6990914
• LogD (pH = 7.4): -0.45610052
• Log P: 1.7668139
• 摩尔折射率: 89.3427 cm^3
• 极化性: 35.08361 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -1.46
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3