dimethyl[1-(4-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}phenyl)ethyl]amine

• ChemBase编号: 637955
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N1(CC2(CCC1)CCOCC2)Cc1ccc(C(N(C)C)C)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)CN1CCCC2(C1)CCOCC2)C)C
• InChI: InChI=1S/C20H32N2O/c1-17(21(2)3)19-7-5-18(6-8-19)15-22-12-4-9-20(16-22)10-13-23-14-11-20/h5-8,17H,4,9-16H2,1-3H3
• InChIKey: IRYLIPQFZQTNIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(4-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}phenyl)ethyl]amine
• IUPAC传统名: dimethyl[1-(4-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}phenyl)ethyl]amine
• 别名: N,N-dimethyl-1-[4-(9-oxa-2-azaspiro[5.5]undec-2-ylmethyl)phenyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.5756335
• LogD (pH = 7.4): -0.7384474
• Log P: 3.043438
• 摩尔折射率: 98.1232 cm^3
• 极化性: 38.429707 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.87
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4