methyl 4-({[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidin-3-yl]amino}methyl)benzoate

• ChemBase编号: 394748
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(C(=O)OC)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)CN[C@@H]1CN([C@@H](C1)C(=O)NCc1cccnc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H32N4O3/c1-36-29(35)22-10-8-20(9-11-22)17-31-25-15-27(28(34)32-18-21-5-4-12-30-16-21)33(19-25)26-13-23-6-2-3-7-24(23)14-26/h2-12,16,25-27,31H,13-15,17-19H2,1H3,(H,32,34)/t25-,27-/m0/s1
• InChIKey: OFYNJCUUUHKDAA-BDYUSTAISA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidin-3-yl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidin-3-yl]amino}methyl)benzoate
• 别名: methyl 4-{[((3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-{[(3-pyridinylmethyl)amino]carbonyl}-3-pyrrolidinyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 15.104058
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1053234
• LogD (pH = 7.4): 1.6179973
• Log P: 3.2281816
• 摩尔折射率: 139.2689 cm^3
• 极化性: 54.096516 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.69
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8