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

• ChemBase编号: 348086
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(C(=O)OC)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C24H29N3O3/c1-25-23(28)22-13-20(26-14-16-7-9-17(10-8-16)24(29)30-2)15-27(22)21-11-18-5-3-4-6-19(18)12-21/h3-10,20-22,26H,11-15H2,1-2H3,(H,25,28)/t20-,22+/m1/s1
• InChIKey: MTJDLCFYAXJUHN-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.624878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6344603
• LogD (pH = 7.4): 1.1025375
• Log P: 2.721381
• 摩尔折射率: 116.8132 cm^3
• 极化性: 45.401283 Å^3
• 极化表面积: 70.67 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: 5
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.54
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6