(2R,3R)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 354032
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c12c(c3c([nH]1)cccc3)CCN([C@H]1[C@@H](C3(c4c1cccc4)CCNCC3)O)C2
• Canonical SMILES: O[C@H]1[C@H](N2CCc3c(C2)[nH]c2c3cccc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C24H27N3O/c28-23-22(18-6-1-3-7-19(18)24(23)10-12-25-13-11-24)27-14-9-17-16-5-2-4-8-20(16)26-21(17)15-27/h1-8,22-23,25-26,28H,9-15H2/t22-,23+/m1/s1
• InChIKey: ABHAFSXDKSNUKO-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.902798
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.1697145
• LogD (pH = 7.4): 0.2759738
• Log P: 2.7701173
• 摩尔折射率: 112.5291 cm^3
• 极化性: 44.93209 Å^3
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.77
• LOG S: -3.28
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 1