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

• ChemBase编号: 713600
• 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(CC2)Cc1ncccc1
• Canonical SMILES: N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C19H23N3O/c20-17-15-6-1-2-7-16(15)19(18(17)23)8-11-22(12-9-19)13-14-5-3-4-10-21-14/h1-7,10,17-18,23H,8-9,11-13,20H2/t17-,18+/m1/s1
• InChIKey: RSIUJEVSLOKQIJ-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.919544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9054031
• LogD (pH = 7.4): -1.0023805
• Log P: 1.1426848
• 摩尔折射率: 90.8018 cm^3
• 极化性: 35.900364 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