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

• ChemBase编号: 849740
• 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)N1CCCC1)O)CCN(c1cc(ncc1)CO)CC2
• Canonical SMILES: OCc1nccc(c1)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N1CCCC1
• InChI: InChI=1S/C23H29N3O2/c27-16-17-15-18(7-10-24-17)25-13-8-23(9-14-25)20-6-2-1-5-19(20)21(22(23)28)26-11-3-4-12-26/h1-2,5-7,10,15,21-22,27-28H,3-4,8-9,11-14,16H2/t21-,22+/m1/s1
• InChIKey: MYLIAAJETWPJRI-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.738981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0763469
• LogD (pH = 7.4): -1.2849668
• Log P: 1.763408
• 摩尔折射率: 111.1139 cm^3
• 极化性: 42.748383 Å^3
• 极化表面积: 59.83 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: 2
• Log P: 1.98
• LOG S: -2.65
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3