N-[(2R,3R)-1'-(2H-1,3-benzodioxol-5-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase编号: 443653
• 分子式: C30H32N2O4
• 平均质量: 484.58608
• 单一同位素质量: 484.23620751
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)Cc1ccc3c(c1)OCO3)cccc2
• InChI: InChI=1S/C30H32N2O4/c1-34-29-28(31-27(33)18-21-7-3-2-4-8-21)23-9-5-6-10-24(23)30(29)13-15-32(16-14-30)19-22-11-12-25-26(17-22)36-20-35-25/h2-12,17,28-29H,13-16,18-20H2,1H3,(H,31,33)/t28-,29+/m1/s1
• InChIKey: QPUFNVUNTUAUCU-WDYNHAJCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(2H-1,3-benzodioxol-5-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• IUPAC传统名: N-[(2R,3R)-1'-(2H-1,3-benzodioxol-5-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• 别名: N-[(2R*,3R*)-1'-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.2273445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4527333
• LogD (pH = 7.4): 3.222481
• Log P: 4.198432
• 摩尔折射率: 138.1647 cm^3
• 极化性: 54.198326 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.09
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5