methyl({[5-(oxolan-2-yl)thiophen-2-yl]methyl}){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 471938
• 分子式: C22H30N2OS
• 平均质量: 370.5514
• 单一同位素质量: 370.20788459
• SMILES: s1c(ccc1CN(Cc1c(CN2CCCC2)cccc1)C)C1OCCC1
• Canonical SMILES: CN(Cc1ccccc1CN1CCCC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C22H30N2OS/c1-23(17-20-10-11-22(26-20)21-9-6-14-25-21)15-18-7-2-3-8-19(18)16-24-12-4-5-13-24/h2-3,7-8,10-11,21H,4-6,9,12-17H2,1H3
• InChIKey: XUDNVGUJXPIRGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(oxolan-2-yl)thiophen-2-yl]methyl}){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: methyl({[5-(oxolan-2-yl)thiophen-2-yl]methyl}){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• 别名: N-methyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]-N-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2252134
• LogD (pH = 7.4): 1.9093184
• Log P: 4.372972
• 摩尔折射率: 110.7493 cm^3
• 极化性: 42.96393 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.99
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7