2-amino-N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 494566
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCO)c(nc(s1)N)C
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1sc(nc1C)N
• InChI: InChI=1S/C14H22N4O2S/c1-8-12(21-14(15)16-8)13(20)17-11-7-18(4-5-19)6-10(11)9-2-3-9/h9-11,19H,2-7H2,1H3,(H2,15,16)(H,17,20)/t10-,11+/m1/s1
• InChIKey: YSBURUFMDNSCDT-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-amino-N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.470573
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6302943
• LogD (pH = 7.4): -0.86386716
• Log P: -0.15058161
• 摩尔折射率: 82.4326 cm^3
• 极化性: 31.17799 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.04
• LOG S: -2.81
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 5