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

• ChemBase编号: 717633
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C12(c3c([C@H]([C@@H]1O)NCc1c(OC)cccc1)cccc3)CCNCC2
• Canonical SMILES: COc1ccccc1CN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H26N2O2/c1-25-18-9-5-2-6-15(18)14-23-19-16-7-3-4-8-17(16)21(20(19)24)10-12-22-13-11-21/h2-9,19-20,22-24H,10-14H2,1H3/t19-,20+/m1/s1
• InChIKey: UBULVNXMFDEUNJ-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.911598
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.5776973
• LogD (pH = 7.4): -0.9131124
• Log P: 2.1707466
• 摩尔折射率: 99.424 cm^3
• 极化性: 39.317097 Å^3
• 极化表面积: 53.52 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: 2.66
• LOG S: -2.93
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4