N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(1H-indol-3-yl)acetamide

• ChemBase编号: 393068
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C23H25N3O2/c27-20(13-15-14-25-19-8-4-2-5-16(15)19)26-21-17-6-1-3-7-18(17)23(22(21)28)9-11-24-12-10-23/h1-8,14,21-22,24-25,28H,9-13H2,(H,26,27)/t21-,22+/m1/s1
• InChIKey: CWDMSRQDLGJGPN-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-(1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(1H-indol-3-yl)acetamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.31443
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -1.2742289
• LogD (pH = 7.4): -0.33983156
• Log P: 1.9233128
• 摩尔折射率: 108.8258 cm^3
• 极化性: 43.613766 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 2.41
• LOG S: -4.0
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3