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

• ChemBase编号: 336615
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1ccc(C(=O)OC)cc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C26H29N3O3/c1-27-25(30)24-14-22(28-15-18-10-12-20(13-11-18)26(31)32-2)17-29(24)16-21-8-5-7-19-6-3-4-9-23(19)21/h3-13,22,24,28H,14-17H2,1-2H3,(H,27,30)/t22-,24-/m0/s1
• InChIKey: WGLUWVPFULYAHQ-UPVQGACJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.696115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.00201634
• LogD (pH = 7.4): 1.7075981
• Log P: 3.322541
• 摩尔折射率: 125.5286 cm^3
• 极化性: 50.13378 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.88
• LOG S: -3.62
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7