2-oxo-N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]butanamide

• ChemBase编号: 606478
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCc1cnccc1)NC(=O)C(=O)CC
• Canonical SMILES: CCC(=O)C(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2
• InChI: InChI=1S/C23H27N3O3/c1-2-19(27)22(28)26-20-17-7-3-4-8-18(17)23(9-12-24-13-10-23)21(20)29-15-16-6-5-11-25-14-16/h3-8,11,14,20-21,24H,2,9-10,12-13,15H2,1H3,(H,26,28)/t20-,21+/m1/s1
• InChIKey: TUVIULZCSKSCLA-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]butanamide
• IUPAC传统名: 2-oxo-N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]butanamide
• 别名: 2-oxo-N-[(2R*,3R*)-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]butanamide

理论计算性质

JChem

• Acid pKa: 11.927654
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.143648
• LogD (pH = 7.4): -0.30707687
• Log P: 2.1298935
• 摩尔折射率: 110.1972 cm^3
• 极化性: 43.152393 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.24
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6