(2R,3R)-3-{[(5-ethylpyridin-2-yl)methyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 411550
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C12(c3c([C@H]([C@@H]1O)NCc1ncc(cc1)CC)cccc3)CCNCC2
• Canonical SMILES: CCc1ccc(nc1)CN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H27N3O/c1-2-15-7-8-16(23-13-15)14-24-19-17-5-3-4-6-18(17)21(20(19)25)9-11-22-12-10-21/h3-8,13,19-20,22,24-25H,2,9-12,14H2,1H3/t19-,20+/m1/s1
• InChIKey: JVBVQXFIHIHSMX-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{[(5-ethylpyridin-2-yl)methyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{[(5-ethylpyridin-2-yl)methyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-{[(5-ethyl-2-pyridinyl)methyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.911517
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.080922
• LogD (pH = 7.4): -0.502042
• Log P: 2.1502073
• 摩尔折射率: 99.9239 cm^3
• 极化性: 39.5114 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.25
• LOG S: -1.27
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 4