2-(carbamoylamino)-N-[(3R,4S)-1-[(2-ethylphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 512807
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CNC(=O)N)C1)C(C)C)Cc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1CN1C[C@@H]([C@H](C1)C(C)C)NC(=O)CNC(=O)N
• InChI: InChI=1S/C19H30N4O2/c1-4-14-7-5-6-8-15(14)10-23-11-16(13(2)3)17(12-23)22-18(24)9-21-19(20)25/h5-8,13,16-17H,4,9-12H2,1-3H3,(H,22,24)(H3,20,21,25)/t16-,17+/m1/s1
• InChIKey: RRJQHOJVFSYFGH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-[(3R,4S)-1-[(2-ethylphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[(3R,4S)-1-[(2-ethylphenyl)methyl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-[(3R*,4S*)-1-(2-ethylbenzyl)-4-isopropyl-3-pyrrolidinyl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.947492
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6639026
• LogD (pH = 7.4): -0.15947315
• Log P: 1.6147798
• 摩尔折射率: 99.2493 cm^3
• 极化性: 38.53833 Å^3
• 极化表面积: 87.46 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: 3
• 质子供体: 3
• Log P: 1.7
• LOG S: -3.18
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7