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

• ChemBase编号: 605661
• 分子式: C29H35F2N5O
• 平均质量: 507.6179064
• 单一同位素质量: 507.28096721
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c(cc(cc1)F)F)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1ccc(cc1F)F)CC
• InChI: InChI=1S/C29H35F2N5O/c1-3-35(4-2)26-11-7-21(8-12-26)19-36-20-25(33-18-23-9-10-24(30)14-27(23)31)15-28(36)29(37)34-17-22-6-5-13-32-16-22/h5-14,16,25,28,33H,3-4,15,17-20H2,1-2H3,(H,34,37)/t25-,28-/m0/s1
• InChIKey: AAHBNSBDHGEXGB-LSYYVWMOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.115445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6968151
• LogD (pH = 7.4): 2.914106
• Log P: 3.9434516
• 摩尔折射率: 143.8674 cm^3
• 极化性: 54.68363 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.63
• LOG S: -4.98
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8