methyl N-({[(3R,5S)-5-(ethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]carbamoyl}methyl)carbamate

• ChemBase编号: 349886
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CNC(=O)OC)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccnc1)NC(=O)CNC(=O)OC
• InChI: InChI=1S/C17H25N5O4/c1-3-19-16(24)14-7-13(21-15(23)9-20-17(25)26-2)11-22(14)10-12-5-4-6-18-8-12/h4-6,8,13-14H,3,7,9-11H2,1-2H3,(H,19,24)(H,20,25)(H,21,23)/t13-,14+/m1/s1
• InChIKey: JGDZNSJCFBSBRR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-({[(3R,5S)-5-(ethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]carbamoyl}methyl)carbamate
• IUPAC传统名: methyl N-({[(3R,5S)-5-(ethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]carbamoyl}methyl)carbamate
• 别名: methyl (2-{[(3R,5S)-5-[(ethylamino)carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]amino}-2-oxoethyl)carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.259704
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2232468
• LogD (pH = 7.4): -1.3890557
• Log P: -1.3554763
• 摩尔折射率: 94.1285 cm^3
• 极化性: 36.71424 Å^3
• 极化表面积: 112.66 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: 6
• 质子供体: 3
• Log P: -1.82
• LOG S: -0.3
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 8