(2R,3R)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 456402
• 分子式: C24H28N2O
• 平均质量: 360.49192
• 单一同位素质量: 360.22016353
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CC=C(CC1)c1ccccc1)O)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](N2CCC(=CC2)c2ccccc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C24H28N2O/c27-23-22(26-16-10-19(11-17-26)18-6-2-1-3-7-18)20-8-4-5-9-21(20)24(23)12-14-25-15-13-24/h1-10,22-23,25,27H,11-17H2/t22-,23+/m1/s1
• InChIKey: IJKVOYUDTPKBPB-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.904245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.2737064
• LogD (pH = 7.4): -0.771401
• Log P: 3.1472433
• 摩尔折射率: 111.1245 cm^3
• 极化性: 43.31467 Å^3
• 极化表面积: 35.5 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: 2
• Log P: 3.27
• LOG S: -3.61
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 2