(2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(naphthalen-2-ylmethyl)amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 793864
• 分子式: C31H32N4O
• 平均质量: 476.61198
• 单一同位素质量: 476.25761166
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1cc2c(cc1)cccc2)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1ccc2c(c1)cccc2)NCc1cccnc1
• InChI: InChI=1S/C31H32N4O/c36-31(34-20-23-6-5-13-32-18-23)30-17-28(21-35(30)29-15-26-9-3-4-10-27(26)16-29)33-19-22-11-12-24-7-1-2-8-25(24)14-22/h1-14,18,28-30,33H,15-17,19-21H2,(H,34,36)/t28-,30-/m0/s1
• InChIKey: HBENFNMCLGSXSB-JDXGNMNLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(naphthalen-2-ylmethyl)amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(naphthalen-2-ylmethyl)amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-naphthylmethyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.330225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77990925
• LogD (pH = 7.4): 2.2957158
• Log P: 4.2141814
• 摩尔折射率: 143.6938 cm^3
• 极化性: 57.278553 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 4.44
• LOG S: -5.23
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7