1-{4-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 752639
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(C1CCN(C(=O)C)CC1)CC2
• Canonical SMILES: CO[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H30N2O3/c1-15(24)22-11-7-16(8-12-22)23-13-9-21(10-14-23)18-6-4-3-5-17(18)19(26-2)20(21)25/h3-6,16,19-20,25H,7-14H2,1-2H3/t19-,20+/m1/s1
• InChIKey: SITGOVNOXNGKJP-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl}ethanone
• 别名: (2R*,3R*)-1'-(1-acetyl-4-piperidinyl)-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.515042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6796176
• LogD (pH = 7.4): -1.1237916
• Log P: 0.558121
• 摩尔折射率: 101.6843 cm^3
• 极化性: 39.724854 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 0.96
• LOG S: -2.63
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2