3-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-3-ol

• ChemBase编号: 528971
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(c(ccs1)C)CN(CC1(CCNC1)O)Cc1ncccc1
• Canonical SMILES: Cc1ccsc1CN(CC1(O)CNCC1)Cc1ccccn1
• InChI: InChI=1S/C17H23N3OS/c1-14-5-9-22-16(14)11-20(10-15-4-2-3-7-19-15)13-17(21)6-8-18-12-17/h2-5,7,9,18,21H,6,8,10-13H2,1H3
• InChIKey: AQPUYEIWSZHQRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-3-ol
• IUPAC传统名: 3-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-3-ol
• 别名: 3-{[[(3-methyl-2-thienyl)methyl](pyridin-2-ylmethyl)amino]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.0148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3940988
• LogD (pH = 7.4): -1.2292924
• Log P: 1.7466831
• 摩尔折射率: 89.9382 cm^3
• 极化性: 35.261093 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -0.42
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6