(2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(3-phenoxyphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 853919
• 分子式: C35H41N5O2
• 平均质量: 563.73234
• 单一同位素质量: 563.32602558
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1cc(Oc2ccccc2)ccc1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1cccc(c1)Oc1ccccc1)CC
• InChI: InChI=1S/C35H41N5O2/c1-3-39(4-2)31-17-15-27(16-18-31)25-40-26-30(21-34(40)35(41)38-24-29-11-9-19-36-22-29)37-23-28-10-8-14-33(20-28)42-32-12-6-5-7-13-32/h5-20,22,30,34,37H,3-4,21,23-26H2,1-2H3,(H,38,41)/t30-,34-/m0/s1
• InChIKey: UEKHERSYLODPDJ-NHZFLZHXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(3-phenoxyphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(3-phenoxyphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-[4-(diethylamino)benzyl]-4-[(3-phenoxybenzyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.91243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5431216
• LogD (pH = 7.4): 3.4695318
• Log P: 5.1583347
• 摩尔折射率: 169.6754 cm^3
• 极化性: 65.75087 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.44
• LOG S: -5.97
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 10