ethyl 2-[9-(2,3-dihydro-1H-inden-2-yl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetate

• ChemBase编号: 536070
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C2Cc3c(C2)cccc3)CCC2(C(CN(CC(=O)OCC)CC2)CO)CC1
• Canonical SMILES: CCOC(=O)CN1CCC2(C(C1)CO)CCN(CC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H34N2O3/c1-2-28-22(27)16-24-10-7-23(20(15-24)17-26)8-11-25(12-9-23)21-13-18-5-3-4-6-19(18)14-21/h3-6,20-21,26H,2,7-17H2,1H3
• InChIKey: MFPQVXKYVDATDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[9-(2,3-dihydro-1H-inden-2-yl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetate
• IUPAC传统名: ethyl 2-[9-(2,3-dihydro-1H-inden-2-yl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetate
• 别名: ethyl [9-(2,3-dihydro-1H-inden-2-yl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]acetate

理论计算性质

JChem

• Acid pKa: 15.413724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.905047
• LogD (pH = 7.4): -0.6424181
• Log P: 1.9340317
• 摩尔折射率: 111.9299 cm^3
• 极化性: 43.729694 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.59
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6