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

• ChemBase编号: 750651
• 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)NC(C)C)C[C@H](C1)NC1CCN(CC1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H38N4O/c1-4-29-14-12-22(13-15-29)28-23-16-25(26(31)27-19(2)3)30(18-23)17-21-10-7-9-20-8-5-6-11-24(20)21/h5-11,19,22-23,25,28H,4,12-18H2,1-3H3,(H,27,31)/t23-,25+/m1/s1
• InChIKey: NEBKXUILVUADMW-NOZRDPDXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.73373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8597791
• LogD (pH = 7.4): -0.16498849
• Log P: 2.7515879
• 摩尔折射率: 128.2578 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.43
• LOG S: -2.36
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5