1-(cyclopropylmethyl)-3-hydroxy-3-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}piperidin-2-one

• ChemBase编号: 829426
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CCC2(C=Cc3c2cccc3)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC2(CC1)C=Cc1c2cccc1)CC1CC1
• InChI: InChI=1S/C23H30N2O2/c26-21-23(27,9-3-13-25(21)16-18-6-7-18)17-24-14-11-22(12-15-24)10-8-19-4-1-2-5-20(19)22/h1-2,4-5,8,10,18,27H,3,6-7,9,11-17H2
• InChIKey: FAOZRMTVCSVTTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-hydroxy-3-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}piperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-hydroxy-3-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}piperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-hydroxy-3-(1'H-spiro[indene-1,4'-piperidin]-1'-ylmethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.453473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9702637
• LogD (pH = 7.4): 0.24859598
• Log P: 2.4344594
• 摩尔折射率: 108.7899 cm^3
• 极化性: 41.90762 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.42
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4