N-[(2R,3R)-2-(2-methoxyethoxy)-1'-(pyridin-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 332361
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(CC2)Cc1ncccc1
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)Cc1ccccn1)cccc2
• InChI: InChI=1S/C26H35N3O3/c1-19(2)25(30)28-23-21-9-4-5-10-22(21)26(24(23)32-17-16-31-3)11-14-29(15-12-26)18-20-8-6-7-13-27-20/h4-10,13,19,23-24H,11-12,14-18H2,1-3H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: KJGBEVYABAFUQI-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.214571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36574456
• LogD (pH = 7.4): 2.127336
• Log P: 2.8012047
• 摩尔折射率: 125.2417 cm^3
• 极化性: 49.300533 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.05
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6