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

• ChemBase编号: 563028
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCOCC1)O)CCN(CC2)c1ccncc1
• Canonical SMILES: O[C@H]1[C@H](N2CCOCCC2)c2c(C31CCN(CC3)c1ccncc1)cccc2
• InChI: InChI=1S/C23H29N3O2/c27-22-21(26-12-3-16-28-17-15-26)19-4-1-2-5-20(19)23(22)8-13-25(14-9-23)18-6-10-24-11-7-18/h1-2,4-7,10-11,21-22,27H,3,8-9,12-17H2/t21-,22+/m1/s1
• InChIKey: ZKWMLIHMNSZIAJ-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1552007
• LogD (pH = 7.4): -0.3219498
• Log P: 1.8849477
• 摩尔折射率: 111.2191 cm^3
• 极化性: 42.82672 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.92
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 2