2-methoxy-N-[(2R,3R)-2-methoxy-1'-(4-methyl-1,3-oxazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase编号: 408914
• 分子式: C27H29N3O5
• 平均质量: 475.53626
• 单一同位素质量: 475.21072104
• SMILES: c1(C(=O)N2CCC3(c4c([C@@H](NC(=O)c5c(OC)cccc5)[C@@H]3OC)cccc4)CC2)c(nco1)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)C(=O)c1ocnc1C)cccc2
• InChI: InChI=1S/C27H29N3O5/c1-17-23(35-16-28-17)26(32)30-14-12-27(13-15-30)20-10-6-4-8-18(20)22(24(27)34-3)29-25(31)19-9-5-7-11-21(19)33-2/h4-11,16,22,24H,12-15H2,1-3H3,(H,29,31)/t22-,24+/m1/s1
• InChIKey: ZKOGZPBHYQFTIX-VWNXMTODSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -5.37
• 极化表面积: 93.9 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.1784315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7872198
• LogD (pH = 7.4): 1.7872199
• Log P: 1.78722
• 摩尔折射率: 130.3171 cm^3
• 极化性: 49.447117 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5