1-{1-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperidin-4-yl}butan-1-one

• ChemBase编号: 353838
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCC(C(=O)CCC)CC1)O)CCNCC2
• Canonical SMILES: CCCC(=O)C1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H32N2O2/c1-2-5-19(25)16-8-14-24(15-9-16)20-17-6-3-4-7-18(17)22(21(20)26)10-12-23-13-11-22/h3-4,6-7,16,20-21,23,26H,2,5,8-15H2,1H3/t20-,21+/m1/s1
• InChIKey: VOCRQXAWCPMWCA-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperidin-4-yl}butan-1-one
• IUPAC传统名: 1-{1-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperidin-4-yl}butan-1-one
• 别名: 1-{1-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-4-piperidinyl}-1-butanone

理论计算性质

JChem

• Acid pKa: 13.904685
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.665938
• LogD (pH = 7.4): -1.0197786
• Log P: 2.5348334
• 摩尔折射率: 104.8038 cm^3
• 极化性: 41.274513 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.06
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4