ethyl 2-(2-{5-[(pyridin-4-ylmethyl)carbamoyl]thiophen-2-yl}pyrrolidin-1-yl)acetate

• ChemBase编号: 738555
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: s1c(C2N(CC(=O)OCC)CCC2)ccc1C(=O)NCc1ccncc1
• Canonical SMILES: CCOC(=O)CN1CCCC1c1ccc(s1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C19H23N3O3S/c1-2-25-18(23)13-22-11-3-4-15(22)16-5-6-17(26-16)19(24)21-12-14-7-9-20-10-8-14/h5-10,15H,2-4,11-13H2,1H3,(H,21,24)
• InChIKey: DZENFBQLMCGMMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-{5-[(pyridin-4-ylmethyl)carbamoyl]thiophen-2-yl}pyrrolidin-1-yl)acetate
• IUPAC传统名: ethyl 2-(2-{5-[(pyridin-4-ylmethyl)carbamoyl]thiophen-2-yl}pyrrolidin-1-yl)acetate
• 别名: ethyl [2-(5-{[(4-pyridinylmethyl)amino]carbonyl}-2-thienyl)-1-pyrrolidinyl]acetate

理论计算性质

JChem

• Acid pKa: 13.885983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3064802
• LogD (pH = 7.4): 1.9710462
• Log P: 1.9873303
• 摩尔折射率: 100.519 cm^3
• 极化性: 38.685703 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.39
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8