(2R,3R)-3-methoxy-1'-[3-(1H-pyrrol-1-yl)propyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 715560
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(CC2)CCCn1cccc1
• Canonical SMILES: CO[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)CCCn1cccc1
• InChI: InChI=1S/C21H28N2O2/c1-25-19-17-7-2-3-8-18(17)21(20(19)24)9-15-23(16-10-21)14-6-13-22-11-4-5-12-22/h2-5,7-8,11-12,19-20,24H,6,9-10,13-16H2,1H3/t19-,20+/m1/s1
• InChIKey: LQWWZYUYCQWFPT-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-methoxy-1'-[3-(1H-pyrrol-1-yl)propyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-methoxy-1'-[3-(pyrrol-1-yl)propyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-methoxy-1'-[3-(1H-pyrrol-1-yl)propyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.515093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.95003843
• LogD (pH = 7.4): 0.20771386
• Log P: 2.4696612
• 摩尔折射率: 100.5719 cm^3
• 极化性: 39.10714 Å^3
• 极化表面积: 37.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.71
• 极化表面积: 37.63 Å^2
• 可自由旋转的化学键: 5