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

• ChemBase编号: 349379
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)c1c(nccc1)C)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1cccnc1C)cccc2
• InChI: InChI=1S/C27H35N3O4/c1-18(2)25(31)29-23-21-8-5-6-10-22(21)27(24(23)34-17-16-33-4)11-14-30(15-12-27)26(32)20-9-7-13-28-19(20)3/h5-10,13,18,23-24H,11-12,14-17H2,1-4H3,(H,29,31)/t23-,24+/m1/s1
• InChIKey: DBEYNKXVQKRSHU-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-(2-methylpyridine-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-(2-methylpyridine-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-{(2R*,3R*)-2-(2-methoxyethoxy)-1'-[(2-methyl-3-pyridinyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.000724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1631005
• LogD (pH = 7.4): 2.2071042
• Log P: 2.2076986
• 摩尔折射率: 130.6845 cm^3
• 极化性: 50.539246 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -5.62
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5