3-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 452481
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCC2(c3c(CC2)cccc3)CC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C22H32N2O3/c1-27-16-15-24-12-4-8-22(26,20(24)25)17-23-13-10-21(11-14-23)9-7-18-5-2-3-6-19(18)21/h2-3,5-6,26H,4,7-17H2,1H3
• InChIKey: NTZDLYAJOYVZNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-(2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-ylmethyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.454848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.532125
• LogD (pH = 7.4): -0.368032
• Log P: 1.8861283
• 摩尔折射率: 106.7748 cm^3
• 极化性: 41.496655 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.96
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5