(2R,3R)-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 357066
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c12c([nH]c3c2cccc3)CCN([C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)O)C1
• Canonical SMILES: O[C@H]1[C@H](N2CCc3c(C2)c2ccccc2[nH]3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C24H27N3O/c28-23-22(17-6-1-3-7-19(17)24(23)10-12-25-13-11-24)27-14-9-21-18(15-27)16-5-2-4-8-20(16)26-21/h1-8,22-23,25-26,28H,9-15H2/t22-,23+/m1/s1
• InChIKey: VJCUCACLOQJDBF-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.899899
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.0427618
• LogD (pH = 7.4): -0.3574963
• Log P: 2.541416
• 摩尔折射率: 112.6395 cm^3
• 极化性: 44.93027 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