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

• ChemBase编号: 786365
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: c1(nc(sc1C)C)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)Cc1nc(sc1C)C
• InChI: InChI=1S/C16H27N5O2S/c1-4-5-12-7-21(8-13-10(2)24-11(3)19-13)9-14(12)20-15(22)6-18-16(17)23/h12,14H,4-9H2,1-3H3,(H,20,22)(H3,17,18,23)/t12-,14-/m0/s1
• InChIKey: VYFWBSATTVJUTD-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-[(3R,4S)-1-[(dimethyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[(3R,4S)-1-[(dimethyl-1,3-thiazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-{(3R*,4S*)-1-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-propyl-3-pyrrolidinyl}glycinamide

理论计算性质

JChem

• Acid pKa: 14.560235
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6227071
• LogD (pH = 7.4): -0.005003398
• Log P: 0.32352957
• 摩尔折射率: 93.8427 cm^3
• 极化性: 36.28557 Å^3
• 极化表面积: 100.35 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: 4
• 质子供体: 3
• Log P: 0.23
• LOG S: -3.28
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 7