N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 451075
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c1(nc(cs1)CNC(=O)C1(N2CCCC2)CCCC1)N1CCOCC1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C18H28N4O2S/c23-16(18(5-1-2-6-18)22-7-3-4-8-22)19-13-15-14-25-17(20-15)21-9-11-24-12-10-21/h14H,1-13H2,(H,19,23)
• InChIKey: PQQFKFGJPWOXLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.449337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85629326
• LogD (pH = 7.4): 0.8705557
• Log P: 2.112064
• 摩尔折射率: 99.0608 cm^3
• 极化性: 38.130413 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.58
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5