2-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidin-2-yl}-1,3-thiazole

• ChemBase编号: 547424
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: N1(C(=O)C2(N3CCCC3)CCCC2)C(c2nccs2)CCC1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)N1CCCC1c1nccs1
• InChI: InChI=1S/C17H25N3OS/c21-16(17(7-1-2-8-17)19-10-3-4-11-19)20-12-5-6-14(20)15-18-9-13-22-15/h9,13-14H,1-8,10-12H2
• InChIKey: HREXYCMLHRKMDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidin-2-yl}-1,3-thiazole
• IUPAC传统名: 2-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidin-2-yl}-1,3-thiazole
• 别名: 2-{1-[(1-pyrrolidin-1-ylcyclopentyl)carbonyl]pyrrolidin-2-yl}-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.40479183
• LogD (pH = 7.4): 1.3620815
• Log P: 2.3713949
• 摩尔折射率: 88.1166 cm^3
• 极化性: 34.43967 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.29
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3