5-[(3-methoxypyrrolidin-1-yl)methyl]-2-(pyrrolidin-1-yl)-1,3-thiazole

• ChemBase编号: 607505
• 分子式: C13H21N3OS
• 平均质量: 267.39034
• 单一同位素质量: 267.14053331
• SMILES: c1(ncc(s1)CN1CC(CC1)OC)N1CCCC1
• Canonical SMILES: COC1CCN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C13H21N3OS/c1-17-11-4-7-15(9-11)10-12-8-14-13(18-12)16-5-2-3-6-16/h8,11H,2-7,9-10H2,1H3
• InChIKey: RVTBQNCUEDNLHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methoxypyrrolidin-1-yl)methyl]-2-(pyrrolidin-1-yl)-1,3-thiazole
• IUPAC传统名: 5-[(3-methoxypyrrolidin-1-yl)methyl]-2-(pyrrolidin-1-yl)-1,3-thiazole
• 别名: 5-[(3-methoxypyrrolidin-1-yl)methyl]-2-pyrrolidin-1-yl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64351624
• LogD (pH = 7.4): 1.1183838
• Log P: 1.8051925
• 摩尔折射率: 74.6462 cm^3
• 极化性: 28.422894 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.16
• LOG S: -0.01
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4