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

• ChemBase编号: 595823
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: C12([C@H]([C@H](N3CC(=O)NCC3)c3c1cccc3)O)CCN(CC2)Cc1ncccc1
• Canonical SMILES: O=C1NCCN(C1)[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C23H28N4O2/c28-20-16-27(14-11-25-20)21-18-6-1-2-7-19(18)23(22(21)29)8-12-26(13-9-23)15-17-5-3-4-10-24-17/h1-7,10,21-22,29H,8-9,11-16H2,(H,25,28)/t21-,22+/m1/s1
• InChIKey: JBISQVRYVKBHSG-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.06
• LOG S: -1.67
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 111.7056 cm^3
• 极化性: 43.729946 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.738091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2913206
• LogD (pH = 7.4): 0.20429751
• Log P: 0.68150496