1'-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 684261
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: c1(C(=O)N2CCC3(c4c(CC3O)cccc4)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)C(=O)c1coc(c1)CN1CCOCC1)cccc2
• InChI: InChI=1S/C23H28N2O4/c26-21-14-17-3-1-2-4-20(17)23(21)5-7-25(8-6-23)22(27)18-13-19(29-16-18)15-24-9-11-28-12-10-24/h1-4,13,16,21,26H,5-12,14-15H2
• InChIKey: WNGIHPIZCBDXJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[5-(morpholin-4-ylmethyl)-3-furoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.114485
• LogD (pH = 7.4): 1.4383217
• Log P: 1.444502
• 摩尔折射率: 110.9531 cm^3
• 极化性: 42.30083 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -3.02
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 3