N-[(2R,3R)-1'-[(3,7-dimethyl-1H-indol-2-yl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide

• ChemBase编号: 332396
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(Cc1[nH]c3c(c1C)cccc3C)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)Cc1[nH]c3c(c1C)cccc3C)cccc2
• InChI: InChI=1S/C30H37N3O3/c1-5-17-36-29-28(32-26(34)19-35-4)23-10-6-7-12-24(23)30(29)13-15-33(16-14-30)18-25-21(3)22-11-8-9-20(2)27(22)31-25/h5-12,28-29,31H,1,13-19H2,2-4H3,(H,32,34)/t28-,29+/m1/s1
• InChIKey: KBDSMFQBUCFKHZ-WDYNHAJCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(3,7-dimethyl-1H-indol-2-yl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(3,7-dimethyl-1H-indol-2-yl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• 别名: N-{(2R*,3R*)-2-(allyloxy)-1'-[(3,7-dimethyl-1H-indol-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.948199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8654611
• LogD (pH = 7.4): 3.6308346
• Log P: 4.3435926
• 摩尔折射率: 144.3384 cm^3
• 极化性: 56.87703 Å^3
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.47
• LOG S: -5.34
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 7