4-[(2R,3R)-1'-(furan-3-ylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one

• ChemBase编号: 535686
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C12([C@H]([C@H](N3CC(=O)NCC3)c3c1cccc3)O)CCN(Cc1cocc1)CC2
• Canonical SMILES: O=C1NCCN(C1)[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cocc1
• InChI: InChI=1S/C22H27N3O3/c26-19-14-25(11-8-23-19)20-17-3-1-2-4-18(17)22(21(20)27)6-9-24(10-7-22)13-16-5-12-28-15-16/h1-5,12,15,20-21,27H,6-11,13-14H2,(H,23,26)/t20-,21+/m1/s1
• InChIKey: RBDCYYOKPVZGLP-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3R)-1'-(furan-3-ylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one
• IUPAC传统名: 4-[(2R,3R)-1'-(furan-3-ylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one
• 别名: 4-[(2R*,3R*)-1'-(3-furylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.738093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.692113
• LogD (pH = 7.4): -0.10789117
• Log P: 0.95795107
• 摩尔折射率: 106.8981 cm^3
• 极化性: 41.49348 Å^3
• 极化表面积: 68.95 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: 2
• Log P: 1.74
• LOG S: -3.46
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 3