N-[(2R,3R)-2-methoxy-1'-[3-(5-methylfuran-2-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 326964
• 分子式: C30H34N2O4
• 平均质量: 486.60196
• 单一同位素质量: 486.25185758
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(C(=O)c1cc(c3oc(cc3)C)ccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1cccc(c1)c1ccc(o1)C)cccc2
• InChI: InChI=1S/C30H34N2O4/c1-19(2)28(33)31-26-23-10-5-6-11-24(23)30(27(26)35-4)14-16-32(17-15-30)29(34)22-9-7-8-21(18-22)25-13-12-20(3)36-25/h5-13,18-19,26-27H,14-17H2,1-4H3,(H,31,33)/t26-,27+/m1/s1
• InChIKey: NBQLJKIBFNNRAK-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[3-(5-methylfuran-2-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[3-(5-methylfuran-2-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[3-(5-methyl-2-furyl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.221199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.248009
• LogD (pH = 7.4): 4.248009
• Log P: 4.2480097
• 摩尔折射率: 139.8832 cm^3
• 极化性: 54.87277 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -7.33
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 3