N-[(2R,3R)-1'-(cyclopent-1-ene-1-carbonyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 356980
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(C(=O)C1=CCCC1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)C1=CCCC1)cccc2
• InChI: InChI=1S/C25H34N2O4/c1-3-21(28)26-22-19-10-6-7-11-20(19)25(23(22)31-17-16-30-2)12-14-27(15-13-25)24(29)18-8-4-5-9-18/h6-8,10-11,22-23H,3-5,9,12-17H2,1-2H3,(H,26,28)/t22-,23+/m1/s1
• InChIKey: DYWGBGAGRQAIJQ-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3211155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4161596
• LogD (pH = 7.4): 2.4161608
• Log P: 2.4161613
• 摩尔折射率: 120.482 cm^3
• 极化性: 46.687664 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: 2.56
• LOG S: -5.12
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5