N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2,3-dimethyl-1H-indole-5-carboxamide

• ChemBase编号: 641422
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: [C@H]1(NC(=O)c2cc3c(c([nH]c3cc2)C)C)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](NC(=O)c2ccc3c(c2)c(C)c([nH]3)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C24H27N3O2/c1-14-15(2)26-20-8-7-16(13-18(14)20)23(29)27-21-17-5-3-4-6-19(17)24(22(21)28)9-11-25-12-10-24/h3-8,13,21-22,25-26,28H,9-12H2,1-2H3,(H,27,29)/t21-,22+/m1/s1
• InChIKey: UJXSUYXJHMNNQY-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2,3-dimethyl-1H-indole-5-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2,3-dimethyl-1H-indole-5-carboxamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2,3-dimethyl-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.888107
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -0.5414123
• LogD (pH = 7.4): 0.39298078
• Log P: 2.65613
• 摩尔折射率: 114.9653 cm^3
• 极化性: 45.078373 Å^3
• 极化表面积: 77.15 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: 4
• Log P: 2.81
• LOG S: -4.44
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 2