N,2,2-trimethyl-N-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}oxan-4-amine

• ChemBase编号: 612378
• 分子式: C18H30N2OS
• 平均质量: 322.5086
• 单一同位素质量: 322.20788459
• SMILES: c1(cc(sc1)CN(C1CC(OCC1)(C)C)C)CN1CCCC1
• Canonical SMILES: CN(C1CCOC(C1)(C)C)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C18H30N2OS/c1-18(2)11-16(6-9-21-18)19(3)13-17-10-15(14-22-17)12-20-7-4-5-8-20/h10,14,16H,4-9,11-13H2,1-3H3
• InChIKey: QEJALCPRPWVVPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,2-trimethyl-N-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}oxan-4-amine
• IUPAC传统名: N,2,2-trimethyl-N-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}oxan-4-amine
• 别名: (2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.5275104
• LogD (pH = 7.4): -0.50600356
• Log P: 2.833056
• 摩尔折射率: 95.1068 cm^3
• 极化性: 37.044678 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.95
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5