(2S,4R)-4-amino-N-ethyl-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 561174
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cc2CCCc2cc1OC)N
• InChI: InChI=1S/C18H27N3O2/c1-3-20-18(22)16-9-15(19)11-21(16)10-14-7-12-5-4-6-13(12)8-17(14)23-2/h7-8,15-16H,3-6,9-11,19H2,1-2H3,(H,20,22)/t15-,16+/m1/s1
• InChIKey: NPCCZSIKFRMABS-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.602245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6846997
• LogD (pH = 7.4): -0.56038165
• Log P: 1.3793559
• 摩尔折射率: 91.7589 cm^3
• 极化性: 35.746166 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.22
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5