1'-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 333184
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C22H25N3O3/c26-21(20-15-18(28-23-20)16-24-11-13-27-14-12-24)25-9-7-22(8-10-25)6-5-17-3-1-2-4-19(17)22/h1-6,15H,7-14,16H2
• InChIKey: NTSAPLILCYYDTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]spiro[indene-1,4'-piperidine]
• 别名: 1'-{[5-(morpholin-4-ylmethyl)isoxazol-3-yl]carbonyl}spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8356254
• LogD (pH = 7.4): 2.0036182
• Log P: 2.0062416
• 摩尔折射率: 109.1108 cm^3
• 极化性: 40.709377 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.43
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3