(3S,4R)-1-methyl-3-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}piperidin-4-ol

• ChemBase编号: 443554
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: [C@@H]1(CN2CCC3(C=Cc4c3cccc4)CC2)CN(CC[C@H]1O)C
• Canonical SMILES: CN1CC[C@H]([C@@H](C1)CN1CCC2(CC1)C=Cc1c2cccc1)O
• InChI: InChI=1S/C20H28N2O/c1-21-11-7-19(23)17(14-21)15-22-12-9-20(10-13-22)8-6-16-4-2-3-5-18(16)20/h2-6,8,17,19,23H,7,9-15H2,1H3/t17-,19+/m0/s1
• InChIKey: FPIKCTZKTJSCOD-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-methyl-3-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-methyl-3-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}piperidin-4-ol
• 别名: (3S*,4R*)-1-methyl-3-(1'H-spiro[indene-1,4'-piperidin]-1'-ylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.829472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3080292
• LogD (pH = 7.4): -0.9477984
• Log P: 1.8624098
• 摩尔折射率: 97.0398 cm^3
• 极化性: 37.46071 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.16
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 2