N-[(2R,3R)-1'-(3-chloro-2-fluorobenzoyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 491908
• 分子式: C26H30ClFN2O4
• 平均质量: 488.9788032
• 单一同位素质量: 488.18781335
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(C(=O)c1c(c(Cl)ccc1)F)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)c1cccc(c1F)Cl)cccc2
• InChI: InChI=1S/C26H30ClFN2O4/c1-3-21(31)29-23-17-7-4-5-9-19(17)26(24(23)34-16-15-33-2)11-13-30(14-12-26)25(32)18-8-6-10-20(27)22(18)28/h4-10,23-24H,3,11-16H2,1-2H3,(H,29,31)/t23-,24+/m1/s1
• InChIKey: ZWUXAFMWYCKVHT-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(3-chloro-2-fluorobenzoyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-1'-(3-chloro-2-fluorobenzoyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-1'-(3-chloro-2-fluorobenzoyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.802961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.497761
• LogD (pH = 7.4): 3.4977596
• Log P: 3.497761
• 摩尔折射率: 128.6966 cm^3
• 极化性: 49.43855 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -6.17
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5