N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}thian-4-amine

• ChemBase编号: 752524
• 分子式: C18H28N2S
• 平均质量: 304.49332
• 单一同位素质量: 304.19731991
• SMILES: N(Cc1c(CN2CCCC2)cccc1)(C1CCSCC1)C
• Canonical SMILES: CN(C1CCSCC1)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C18H28N2S/c1-19(18-8-12-21-13-9-18)14-16-6-2-3-7-17(16)15-20-10-4-5-11-20/h2-3,6-7,18H,4-5,8-15H2,1H3
• InChIKey: NEXBPOIJQCJQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}thian-4-amine
• IUPAC传统名: N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}thian-4-amine
• 别名: N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.5423567
• LogD (pH = 7.4): -0.8122713
• Log P: 3.114497
• 摩尔折射率: 95.1375 cm^3
• 极化性: 37.130886 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.04
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5