(2S,4R)-4-amino-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 554108
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C1CCN(c2cc3c(cc2)CCC3)CC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)c1ccc2c(c1)CCC2)N)CC
• InChI: InChI=1S/C23H36N4O/c1-3-25(4-2)23(28)22-15-19(24)16-27(22)20-10-12-26(13-11-20)21-9-8-17-6-5-7-18(17)14-21/h8-9,14,19-20,22H,3-7,10-13,15-16,24H2,1-2H3/t19-,22+/m1/s1
• InChIKey: YRZBFBPVYDPXTI-KNQAVFIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.575602
• LogD (pH = 7.4): 0.28801492
• Log P: 2.3109643
• 摩尔折射率: 116.278 cm^3
• 极化性: 44.70275 Å^3
• 极化表面积: 52.81 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: 1
• Log P: 3.38
• LOG S: -4.89
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 5