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

• ChemBase编号: 506510
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC1CCN(CC1)CCC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NC)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H36N4O/c1-3-12-28-13-10-22(11-14-28)27-23-16-24(25(30)26-2)29(18-23)17-19-8-9-20-6-4-5-7-21(20)15-19/h4-9,15,22-24,27H,3,10-14,16-18H2,1-2H3,(H,26,30)/t23-,24+/m1/s1
• InChIKey: UWEFDTUDCCXGGB-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.857954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0905824
• LogD (pH = 7.4): -0.52949154
• Log P: 2.5007274
• 摩尔折射率: 123.6144 cm^3
• 极化性: 49.86075 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -1.78
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5