N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 329784
• 分子式: C27H37N3O5
• 平均质量: 483.59978
• 单一同位素质量: 483.2733213
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC2(c3c([C@@H](NC(=O)C(C)C)[C@@H]2OCCOC)cccc3)CC1
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1noc(c1)C(C)C)cccc2
• InChI: InChI=1S/C27H37N3O5/c1-17(2)22-16-21(29-35-22)26(32)30-12-10-27(11-13-30)20-9-7-6-8-19(20)23(28-25(31)18(3)4)24(27)34-15-14-33-5/h6-9,16-18,23-24H,10-15H2,1-5H3,(H,28,31)/t23-,24+/m1/s1
• InChIKey: DCTJPVKPTZUZSH-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-1'-(5-isopropyl-1,2-oxazole-3-carbonyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-[(2R*,3R*)-1'-[(5-isopropyl-3-isoxazolyl)carbonyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.794023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1314528
• LogD (pH = 7.4): 3.1314514
• Log P: 3.131453
• 摩尔折射率: 133.4652 cm^3
• 极化性: 51.135532 Å^3
• 极化表面积: 93.9 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: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -5.95
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5