2-(carbamoylamino)-N-[(3R,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 526455
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: n1c(csc1CC)CN1C[C@H](NC(=O)CNC(=O)N)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)N)Cc1csc(n1)CC
• InChI: InChI=1S/C16H27N5O2S/c1-3-5-11-7-21(8-12-10-24-15(4-2)19-12)9-13(11)20-14(22)6-18-16(17)23/h10-11,13H,3-9H2,1-2H3,(H,20,22)(H3,17,18,23)/t11-,13-/m0/s1
• InChIKey: VTSLUBRWSKGGEE-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-[(3R,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[(3R,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-{(3R*,4S*)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propyl-3-pyrrolidinyl}glycinamide

理论计算性质

JChem

• Acid pKa: 14.540997
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1862497
• LogD (pH = 7.4): 0.21555607
• Log P: 0.3782046
• 摩尔折射率: 93.4133 cm^3
• 极化性: 36.363037 Å^3
• 极化表面积: 100.35 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: 4
• 质子供体: 3
• Log P: 0.31
• LOG S: -3.35
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 8