(2S)-1-[2-(2,6-dimethoxyphenoxy)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine

• ChemBase编号: 502568
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1([C@H](CN2CCCC2)CCC1)CCOc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1OCCN1CCC[C@H]1CN1CCCC1)OC
• InChI: InChI=1S/C19H30N2O3/c1-22-17-8-5-9-18(23-2)19(17)24-14-13-21-12-6-7-16(21)15-20-10-3-4-11-20/h5,8-9,16H,3-4,6-7,10-15H2,1-2H3/t16-/m0/s1
• InChIKey: KAYYKSJTZKDQMB-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(2,6-dimethoxyphenoxy)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine
• IUPAC传统名: (2S)-1-[2-(2,6-dimethoxyphenoxy)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine
• 别名: (2S)-1-[2-(2,6-dimethoxyphenoxy)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2877302
• LogD (pH = 7.4): -0.04580386
• Log P: 2.408883
• 摩尔折射率: 96.238 cm^3
• 极化性: 37.89565 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.62
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8