N-[(3R,4S)-4-cyclopropyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase编号: 750571
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCO)C1)C1CC1)Cc1c(ccs1)C
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1sccc1C
• InChI: InChI=1S/C16H24N2O2S/c1-11-5-7-21-15(11)10-18-8-13(12-2-3-12)14(9-18)17-16(20)4-6-19/h5,7,12-14,19H,2-4,6,8-10H2,1H3,(H,17,20)/t13-,14+/m1/s1
• InChIKey: FDYLTBAPKIVGKJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-3-hydroxypropanamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(3-methyl-2-thienyl)methyl]-3-pyrrolidinyl}-3-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 15.413883
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7852703
• LogD (pH = 7.4): -0.26005608
• Log P: 1.4779601
• 摩尔折射率: 84.6574 cm^3
• 极化性: 32.90172 Å^3
• 极化表面积: 52.57 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: 0.69
• LOG S: -2.04
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6