(2R,3R)-3-amino-1'-(quinolin-4-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 478967
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(Cc1c3c(ncc1)cccc3)CC2
• Canonical SMILES: N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C23H25N3O/c24-21-18-6-1-3-7-19(18)23(22(21)27)10-13-26(14-11-23)15-16-9-12-25-20-8-4-2-5-17(16)20/h1-9,12,21-22,27H,10-11,13-15,24H2/t21-,22+/m1/s1
• InChIKey: KVCCAMRQLXZXJY-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(quinolin-4-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(quinolin-4-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-(4-quinolinylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.919554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.804106
• LogD (pH = 7.4): -1.1194041
• Log P: 2.4365401
• 摩尔折射率: 107.4022 cm^3
• 极化性: 43.479588 Å^3
• 极化表面积: 62.38 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: 2
• Log P: 1.62
• LOG S: -2.2
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 2