methyl (2S,4S)-4-(3-chlorobenzamido)-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxylate

• ChemBase编号: 535668
• 分子式: C26H32ClN3O3
• 平均质量: 470.00358
• 单一同位素质量: 469.21321958
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc(Cl)ccc2)C1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)CCc1ccccc1)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C26H32ClN3O3/c1-33-26(32)24-17-22(28-25(31)20-8-5-9-21(27)16-20)18-30(24)23-11-14-29(15-12-23)13-10-19-6-3-2-4-7-19/h2-9,16,22-24H,10-15,17-18H2,1H3,(H,28,31)/t22-,24-/m0/s1
• InChIKey: JFLNHVDEVMLUPG-UPVQGACJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(3-chlorobenzamido)-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(3-chlorobenzamido)-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-[(3-chlorobenzoyl)amino]-1-[1-(2-phenylethyl)-4-piperidinyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.650879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.037671786
• LogD (pH = 7.4): 1.52142
• Log P: 3.4942274
• 摩尔折射率: 130.8413 cm^3
• 极化性: 50.845646 Å^3
• 极化表面积: 61.88 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: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7