(2R,3R)-3-(dimethylamino)-1'-(3-fluorobenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 351057
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)c1cc(F)ccc1)CC2
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N(C)C
• InChI: InChI=1S/C22H25FN2O2/c1-24(2)19-17-8-3-4-9-18(17)22(20(19)26)10-12-25(13-11-22)21(27)15-6-5-7-16(23)14-15/h3-9,14,19-20,26H,10-13H2,1-2H3/t19-,20+/m1/s1
• InChIKey: JVMWPDXVPBWYRA-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(dimethylamino)-1'-(3-fluorobenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(dimethylamino)-1'-(3-fluorobenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-(3-fluorobenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.914659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.500655
• LogD (pH = 7.4): 1.1706656
• Log P: 2.5938113
• 摩尔折射率: 104.0957 cm^3
• 极化性: 39.66219 Å^3
• 极化表面积: 43.78 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: 2.05
• LOG S: -3.64
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2