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

• ChemBase编号: 510362
• 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)NC1CCN(CC1)CCC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NCC)Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H38N4O/c1-3-14-29-15-12-22(13-16-29)28-23-17-25(26(31)27-4-2)30(19-23)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)/t23-,25+/m1/s1
• InChIKey: MZTYJPBVEZSHDW-NOZRDPDXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.820041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.931199
• LogD (pH = 7.4): -0.2679357
• Log P: 2.8575354
• 摩尔折射率: 128.363 cm^3
• 极化性: 51.708233 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.65
• LOG S: -2.46
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5