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

• ChemBase编号: 713579
• 分子式: C22H35ClN4O2
• 平均质量: 422.9919
• 单一同位素质量: 422.24485406
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NC1CCN(CC1)CC)Cc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NC1CCN(CC1)CC
• InChI: InChI=1S/C22H35ClN4O2/c1-3-26-11-8-18(9-12-26)25-19-14-21(22(28)24-10-13-29-2)27(16-19)15-17-6-4-5-7-20(17)23/h4-7,18-19,21,25H,3,8-16H2,1-2H3,(H,24,28)/t19-,21-/m0/s1
• InChIKey: UQIXHCRDTFKIES-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.850996
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6692405
• LogD (pH = 7.4): -1.2188652
• Log P: 1.5457973
• 摩尔折射率: 118.4885 cm^3
• 极化性: 46.679653 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -1.5
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7