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

• ChemBase编号: 661101
• 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(Cc1cc(ncc1)O)CC2
• Canonical SMILES: Oc1nccc(c1)CN1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N1CCCC1
• InChI: InChI=1S/C23H29N3O2/c27-20-15-17(7-10-24-20)16-25-13-8-23(9-14-25)19-6-2-1-5-18(19)21(22(23)28)26-11-3-4-12-26/h1-2,5-7,10,15,21-22,28H,3-4,8-9,11-14,16H2,(H,24,27)/t21-,22+/m1/s1
• InChIKey: WTAFWPCLXXZTNT-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.113245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9796095
• LogD (pH = 7.4): -0.07496107
• Log P: 2.389013
• 摩尔折射率: 111.2287 cm^3
• 极化性: 43.132885 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: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.03
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3