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

• ChemBase编号: 637378
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCC(CN3C(=O)CCC3)CC1)O)CCNCC2
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C23H33N3O2/c27-20-6-3-13-26(20)16-17-7-14-25(15-8-17)21-18-4-1-2-5-19(18)23(22(21)28)9-11-24-12-10-23/h1-2,4-5,17,21-22,24,28H,3,6-16H2/t21-,22+/m1/s1
• InChIKey: GCNJAGWPAWYKQE-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-({1-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-4-piperidinyl}methyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.904827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.5744834
• LogD (pH = 7.4): -3.1804225
• Log P: 0.9282968
• 摩尔折射率: 111.0785 cm^3
• 极化性: 43.516735 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.73
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3