(2R,3R)-1'-[(3-fluorophenyl)methyl]-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 730631
• 分子式: C24H29FN2O
• 平均质量: 380.4982632
• 单一同位素质量: 380.22639178
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCC1)O)CCN(Cc1cc(F)ccc1)CC2
• Canonical SMILES: Fc1cccc(c1)CN1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N1CCCC1
• InChI: InChI=1S/C24H29FN2O/c25-19-7-5-6-18(16-19)17-26-14-10-24(11-15-26)21-9-2-1-8-20(21)22(23(24)28)27-12-3-4-13-27/h1-2,5-9,16,22-23,28H,3-4,10-15,17H2/t22-,23+/m1/s1
• InChIKey: KOLPHBRKPQAEGB-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-[(3-fluorophenyl)methyl]-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-[(3-fluorophenyl)methyl]-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-(3-fluorobenzyl)-3-(1-pyrrolidinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2525547
• LogD (pH = 7.4): 0.718009
• Log P: 3.643013
• 摩尔折射率: 111.3076 cm^3
• 极化性: 43.072796 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.19
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3