1-(2-{[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase编号: 817504
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: N1(C(=O)CCC1)CCNCc1cc(OCC(CN(C2CCCCC2)C)O)ccc1
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CNCCN1CCCC1=O
• InChI: InChI=1S/C23H37N3O3/c1-25(20-8-3-2-4-9-20)17-21(27)18-29-22-10-5-7-19(15-22)16-24-12-14-26-13-6-11-23(26)28/h5,7,10,15,20-21,24,27H,2-4,6,8-9,11-14,16-18H2,1H3
• InChIKey: RGWRPBYZSYWCLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}ethyl)pyrrolidin-2-one
• 别名: 1-{2-[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}benzyl)amino]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.079612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.378612
• LogD (pH = 7.4): -1.7346897
• Log P: 2.0340452
• 摩尔折射率: 115.9506 cm^3
• 极化性: 45.730946 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -1.79
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 11