(2S,4R)-N,N-diethyl-1-(naphthalen-2-ylmethyl)-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 631594
• 分子式: C28H42N4O
• 平均质量: 450.65928
• 单一同位素质量: 450.33586198
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC1CCN(CC1)CCC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)N(CC)CC)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H42N4O/c1-4-15-30-16-13-25(14-17-30)29-26-19-27(28(33)31(5-2)6-3)32(21-26)20-22-11-12-23-9-7-8-10-24(23)18-22/h7-12,18,25-27,29H,4-6,13-17,19-21H2,1-3H3/t26-,27+/m1/s1
• InChIKey: PRXFDSXTLNCTDW-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-(naphthalen-2-ylmethyl)-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-(naphthalen-2-ylmethyl)-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-(2-naphthylmethyl)-4-[(1-propyl-4-piperidinyl)amino]-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.291708
• LogD (pH = 7.4): 0.34364337
• Log P: 3.4380193
• 摩尔折射率: 138.0083 cm^3
• 极化性: 55.400936 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.61
• LOG S: -2.26
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5