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

• ChemBase编号: 571147
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(Cc1cnccc1)CC2
• Canonical SMILES: N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C19H23N3O/c20-17-15-5-1-2-6-16(15)19(18(17)23)7-10-22(11-8-19)13-14-4-3-9-21-12-14/h1-6,9,12,17-18,23H,7-8,10-11,13,20H2/t17-,18+/m1/s1
• InChIKey: OCFCJSVMYZACGN-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.919545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.667551
• LogD (pH = 7.4): -1.6828363
• Log P: 1.0612129
• 摩尔折射率: 91.324 cm^3
• 极化性: 35.899506 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: 0.26
• LOG S: 0.51
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 2