3-(2-amino-1,3-thiazol-4-yl)-N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]propanamide

• ChemBase编号: 512331
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCc1nc(sc1)N)C1CC1)C1CCCC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C1CCCC1)CCc1csc(n1)N
• InChI: InChI=1S/C18H28N4OS/c19-18-20-13(11-24-18)7-8-17(23)21-16-10-22(14-3-1-2-4-14)9-15(16)12-5-6-12/h11-12,14-16H,1-10H2,(H2,19,20)(H,21,23)/t15-,16+/m1/s1
• InChIKey: AIXNZURMZBKQOM-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]propanamide
• 别名: 3-(2-amino-1,3-thiazol-4-yl)-N-[(3R*,4S*)-1-cyclopentyl-4-cyclopropyl-3-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.473892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.564119
• LogD (pH = 7.4): -0.40612605
• Log P: 1.9290627
• 摩尔折射率: 96.4065 cm^3
• 极化性: 37.416298 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.28
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6