(2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(2,6-difluorophenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 691353
• 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(F)cccc1F)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1c(F)cccc1F)CC
• InChI: InChI=1S/C29H35F2N5O/c1-3-35(4-2)24-12-10-21(11-13-24)19-36-20-23(33-18-25-26(30)8-5-9-27(25)31)15-28(36)29(37)34-17-22-7-6-14-32-16-22/h5-14,16,23,28,33H,3-4,15,17-20H2,1-2H3,(H,34,37)/t23-,28-/m0/s1
• InChIKey: KJTCEHIDWFSEQX-FIPFOOKPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(2,6-difluorophenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(2,6-difluorophenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-[4-(diethylamino)benzyl]-4-[(2,6-difluorobenzyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.939492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0624843
• LogD (pH = 7.4): 3.2907615
• Log P: 3.9434516
• 摩尔折射率: 143.8674 cm^3
• 极化性: 54.683483 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: -4.88
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8