dimethyl[1-(3-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenyl)ethyl]amine

• ChemBase编号: 674969
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: c1(C(N(C)C)C)cc(CN2CCC3(CC2)CCOCC3)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)CN1CCC2(CC1)CCOCC2)C)C
• InChI: InChI=1S/C20H32N2O/c1-17(21(2)3)19-6-4-5-18(15-19)16-22-11-7-20(8-12-22)9-13-23-14-10-20/h4-6,15,17H,7-14,16H2,1-3H3
• InChIKey: ILXHAXAEMNYMHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(3-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenyl)ethyl]amine
• IUPAC传统名: dimethyl[1-(3-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenyl)ethyl]amine
• 别名: N,N-dimethyl-1-[3-(3-oxa-9-azaspiro[5.5]undec-9-ylmethyl)phenyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2658975
• LogD (pH = 7.4): -0.031577483
• Log P: 2.8875303
• 摩尔折射率: 98.2772 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: 2.45
• LOG S: -2.59
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4