methyl 4-({[(3R,5S)-5-(ethylcarbamoyl)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino}methyl)benzoate

• ChemBase编号: 419362
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1ccc(C(=O)OC)cc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cccc2)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C27H31N3O3/c1-3-28-26(31)25-15-24(29-16-19-8-12-22(13-9-19)27(32)33-2)18-30(25)17-20-10-11-21-6-4-5-7-23(21)14-20/h4-14,24-25,29H,3,15-18H2,1-2H3,(H,28,31)/t24-,25+/m1/s1
• InChIKey: PTLNAGNWKBFGNG-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[(3R,5S)-5-(ethylcarbamoyl)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[(3R,5S)-5-(ethylcarbamoyl)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino}methyl)benzoate
• 别名: methyl 4-({[(3R,5S)-5-[(ethylamino)carbonyl]-1-(2-naphthylmethyl)-3-pyrrolidinyl]amino}methyl)benzoate

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.41
• LOG S: -4.27
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.4815235
• LogD (pH = 7.4): 2.0776193
• Log P: 3.679349
• 摩尔折射率: 130.2772 cm^3
• 极化性: 51.978626 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.5732355
• 质子受体: 4