methyl[2-(3-{[(2S,5R)-5-(thiomorpholin-4-ylmethyl)oxolan-2-yl]methyl}phenoxy)ethyl]amine

• ChemBase编号: 736685
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: O1[C@@H](CN2CCSCC2)CC[C@H]1Cc1cc(OCCNC)ccc1
• Canonical SMILES: CNCCOc1cccc(c1)C[C@@H]1CC[C@@H](O1)CN1CCSCC1
• InChI: InChI=1S/C19H30N2O2S/c1-20-7-10-22-17-4-2-3-16(13-17)14-18-5-6-19(23-18)15-21-8-11-24-12-9-21/h2-4,13,18-20H,5-12,14-15H2,1H3/t18-,19+/m0/s1
• InChIKey: LURYHHDIRJHHQU-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(3-{[(2S,5R)-5-(thiomorpholin-4-ylmethyl)oxolan-2-yl]methyl}phenoxy)ethyl]amine
• IUPAC传统名: methyl[2-(3-{[(2S,5R)-5-(thiomorpholin-4-ylmethyl)oxolan-2-yl]methyl}phenoxy)ethyl]amine
• 别名: N-methyl-2-(3-{[(2S*,5R*)-5-(thiomorpholin-4-ylmethyl)tetrahydrofuran-2-yl]methyl}phenoxy)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2958436
• LogD (pH = 7.4): -0.4357928
• Log P: 2.520744
• 摩尔折射率: 101.8283 cm^3
• 极化性: 40.22078 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.43
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 8