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

• ChemBase编号: 433648
• 分子式: C24H31N3O4S
• 平均质量: 457.58564
• 单一同位素质量: 457.20352749
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)c1ncsc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1cscn1)cccc2
• InChI: InChI=1S/C24H31N3O4S/c1-16(2)22(28)26-20-17-6-4-5-7-18(17)24(21(20)31-13-12-30-3)8-10-27(11-9-24)23(29)19-14-32-15-25-19/h4-7,14-16,20-21H,8-13H2,1-3H3,(H,26,28)/t20-,21+/m1/s1
• InChIKey: PVJFZHVYFDJIIX-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.809122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3386433
• LogD (pH = 7.4): 2.3386424
• Log P: 2.3386438
• 摩尔折射率: 123.0863 cm^3
• 极化性: 47.49609 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: 1.13
• LOG S: -4.99
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5