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

• ChemBase编号: 320204
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(C(=O)c1ncc(nc1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)C(=O)c1cnc(cn1)C)cccc2
• InChI: InChI=1S/C28H30N4O4/c1-18-16-30-22(17-29-18)27(34)32-14-12-28(13-15-32)21-10-6-4-8-19(21)24(25(28)36-3)31-26(33)20-9-5-7-11-23(20)35-2/h4-11,16-17,24-25H,12-15H2,1-3H3,(H,31,33)/t24-,25+/m1/s1
• InChIKey: QBISAKQXTRBRFY-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1784315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8758315
• LogD (pH = 7.4): 1.8758329
• Log P: 1.8758329
• 摩尔折射率: 135.0444 cm^3
• 极化性: 51.65461 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -5.87
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 3