2-(1'-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl)acetamide

• ChemBase编号: 368617
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)CSCC1CC1)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)C(=O)CSCC1CC1
• InChI: InChI=1S/C19H23N3O3S/c20-16(23)9-22-15-4-2-1-3-14(15)19(18(22)25)7-8-21(12-19)17(24)11-26-10-13-5-6-13/h1-4,13H,5-12H2,(H2,20,23)
• InChIKey: CLRRWAYFVHYHCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1'-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl)acetamide
• IUPAC传统名: 2-(1'-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl)acetamide
• 别名: 2-[1'-{[(cyclopropylmethyl)thio]acetyl}-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.610565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1778683
• LogD (pH = 7.4): 0.1778683
• Log P: 0.1778683
• 摩尔折射率: 100.1956 cm^3
• 极化性: 38.78251 Å^3
• 极化表面积: 83.71 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: 1
• Log P: 1.37
• LOG S: -3.09
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 6