(2R,3R)-1'-(5-methyl-1,3-oxazole-4-carbonyl)-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 833719
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2CCC3([C@H]([C@@H](c4c3cccc4)N3CCCC3)O)CC2)ncoc1C
• Canonical SMILES: O[C@H]1[C@H](N2CCCC2)c2c(C31CCN(CC3)C(=O)c1ncoc1C)cccc2
• InChI: InChI=1S/C22H27N3O3/c1-15-18(23-14-28-15)21(27)25-12-8-22(9-13-25)17-7-3-2-6-16(17)19(20(22)26)24-10-4-5-11-24/h2-3,6-7,14,19-20,26H,4-5,8-13H2,1H3/t19-,20+/m1/s1
• InChIKey: VMAARDGBHXYWDS-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(5-methyl-1,3-oxazole-4-carbonyl)-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(5-methyl-1,3-oxazole-4-carbonyl)-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-3-(1-pyrrolidinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.914039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0154111
• LogD (pH = 7.4): -0.77793264
• Log P: 1.3842099
• 摩尔折射率: 106.9074 cm^3
• 极化性: 40.729485 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.5
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 2