methyl (2S)-1-[2-(4-{4-[(2,3-dihydro-1H-inden-2-yl)amino]piperidin-1-yl}phenyl)acetyl]pyrrolidine-2-carboxylate

• ChemBase编号: 837418
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: N1(C(=O)Cc2ccc(N3CCC(NC4Cc5c(C4)cccc5)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H35N3O3/c1-34-28(33)26-7-4-14-31(26)27(32)17-20-8-10-25(11-9-20)30-15-12-23(13-16-30)29-24-18-21-5-2-3-6-22(21)19-24/h2-3,5-6,8-11,23-24,26,29H,4,7,12-19H2,1H3/t26-/m0/s1
• InChIKey: UQKNAAFSOFVBFM-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[2-(4-{4-[(2,3-dihydro-1H-inden-2-yl)amino]piperidin-1-yl}phenyl)acetyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(2-{4-[4-(2,3-dihydro-1H-inden-2-ylamino)piperidin-1-yl]phenyl}acetyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-({4-[4-(2,3-dihydro-1H-inden-2-ylamino)-1-piperidinyl]phenyl}acetyl)-L-prolinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12266113
• LogD (pH = 7.4): 0.7359763
• Log P: 3.3576267
• 摩尔折射率: 134.0536 cm^3
• 极化性: 51.682804 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.44
• LOG S: -6.12
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6