(2R,3R)-3-(piperidin-1-yl)-1'-(pyridin-4-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 623629
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCCC1)O)CCN(CC2)Cc1ccncc1
• Canonical SMILES: O[C@H]1[C@H](N2CCCCC2)c2c(C31CCN(CC3)Cc1ccncc1)cccc2
• InChI: InChI=1S/C24H31N3O/c28-23-22(27-14-4-1-5-15-27)20-6-2-3-7-21(20)24(23)10-16-26(17-11-24)18-19-8-12-25-13-9-19/h2-3,6-9,12-13,22-23,28H,1,4-5,10-11,14-18H2/t22-,23+/m1/s1
• InChIKey: SLDKDKHLUSRXRQ-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2684383
• LogD (pH = 7.4): -0.20443453
• Log P: 2.7272074
• 摩尔折射率: 113.5353 cm^3
• 极化性: 44.389595 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -1.95
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3