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

• ChemBase编号: 735896
• 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)NCc1cc2c(cc1)cccc2)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H36N4O/c1-3-12-28-13-10-23(11-14-28)29-18-22(16-24(29)25(30)26-2)27-17-19-8-9-20-6-4-5-7-21(20)15-19/h4-9,15,22-24,27H,3,10-14,16-18H2,1-2H3,(H,26,30)/t22-,24+/m1/s1
• InChIKey: XVNXLUWCIQHBMW-VWNXMTODSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.893857
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.041783
• LogD (pH = 7.4): -1.5594257
• Log P: 2.5007274
• 摩尔折射率: 123.6144 cm^3
• 极化性: 49.860783 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: 3.3
• LOG S: -2.34
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5