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

• ChemBase编号: 483303
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1c2c(ccc1)cccc2)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NCC)NCc1cccc2c1cccc2
• InChI: InChI=1S/C26H38N4O/c1-3-14-29-15-12-23(13-16-29)30-19-22(17-25(30)26(31)27-4-2)28-18-21-10-7-9-20-8-5-6-11-24(20)21/h5-11,22-23,25,28H,3-4,12-19H2,1-2H3,(H,27,31)/t22-,25+/m1/s1
• InChIKey: SXRGWFOATAOKNI-RDGATRHJSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 3.83
• LOG S: -2.72
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): -3.7244434
• LogD (pH = 7.4): -1.4079485
• Log P: 2.8575354
• 摩尔折射率: 128.363 cm^3
• 极化性: 51.70826 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.744278
• 质子受体: 4
• 质子供体: 2