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

• ChemBase编号: 779584
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C12(c3c([C@H]([C@@H]1O)NCC1CCN(C(=O)C4CC4)CC1)cccc3)CCNCC2
• Canonical SMILES: O=C(N1CCC(CC1)CN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C1CC1
• InChI: InChI=1S/C23H33N3O2/c27-21-20(18-3-1-2-4-19(18)23(21)9-11-24-12-10-23)25-15-16-7-13-26(14-8-16)22(28)17-5-6-17/h1-4,16-17,20-21,24-25,27H,5-15H2/t20-,21+/m1/s1
• InChIKey: AORGKGHYBWWFLE-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.912306
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.253127
• LogD (pH = 7.4): -3.1420138
• Log P: 1.0980421
• 摩尔折射率: 110.2877 cm^3
• 极化性: 43.516766 Å^3
• 极化表面积: 64.6 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: 1.35
• LOG S: -3.15
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4