N-[(2R,3R)-1'-{[2-(furan-2-yl)phenyl]methyl}-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 365218
• 分子式: C30H36N2O4
• 平均质量: 488.61784
• 单一同位素质量: 488.26750764
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1c(c3occc3)cccc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccccc1c1ccco1)cccc2
• InChI: InChI=1S/C30H36N2O4/c1-3-27(33)31-28-24-11-6-7-12-25(24)30(29(28)36-20-19-34-2)14-16-32(17-15-30)21-22-9-4-5-10-23(22)26-13-8-18-35-26/h4-13,18,28-29H,3,14-17,19-21H2,1-2H3,(H,31,33)/t28-,29+/m1/s1
• InChIKey: PWAGLVRFKFVQAM-WDYNHAJCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-{[2-(furan-2-yl)phenyl]methyl}-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-1'-{[2-(furan-2-yl)phenyl]methyl}-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-1'-[2-(2-furyl)benzyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.501024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3546311
• LogD (pH = 7.4): 3.1242483
• Log P: 4.101891
• 摩尔折射率: 140.8734 cm^3
• 极化性: 56.18914 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.04
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7