N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 559637
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N[C@@H]1[C@H](CN(C1)CC(=O)N)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1scc2c1OCCO2)CC(=O)N)C
• InChI: InChI=1S/C16H23N3O4S/c1-9(2)10-5-19(7-13(17)20)6-11(10)18-16(21)15-14-12(8-24-15)22-3-4-23-14/h8-11H,3-7H2,1-2H3,(H2,17,20)(H,18,21)/t10-,11+/m1/s1
• InChIKey: JBGBAOQEVFHUJY-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-isopropylpyrrolidin-3-yl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-isopropyl-3-pyrrolidinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.568823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9243662
• LogD (pH = 7.4): 0.23933724
• Log P: 0.32237446
• 摩尔折射率: 89.9389 cm^3
• 极化性: 34.812347 Å^3
• 极化表面积: 93.89 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: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.24
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5