(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(1-ethylpiperidin-4-yl)amino]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 560170
• 分子式: C22H35ClN4O
• 平均质量: 406.9925
• 单一同位素质量: 406.24993944
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC1CCN(CC1)CC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H35ClN4O/c1-4-26-10-8-19(9-11-26)25-20-13-21(22(28)24-16(2)3)27(15-20)14-17-6-5-7-18(23)12-17/h5-7,12,16,19-21,25H,4,8-11,13-15H2,1-3H3,(H,24,28)/t20-,21+/m1/s1
• InChIKey: YACQQHJIKYLWAO-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(1-ethylpiperidin-4-yl)amino]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(1-ethylpiperidin-4-yl)amino]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-chlorobenzyl)-4-[(1-ethyl-4-piperidinyl)amino]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.919082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8613138
• LogD (pH = 7.4): -0.40197846
• Log P: 2.3661559
• 摩尔折射率: 116.6124 cm^3
• 极化性: 45.983654 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: 2.97
• LOG S: -1.8
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5