2-methoxy-N-[(2R,3R)-2-methoxy-1'-[2-(piperidin-1-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase编号: 404159
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(C(=O)CN1CCCCC1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)C(=O)CN1CCCCC1)cccc2
• InChI: InChI=1S/C29H37N3O4/c1-35-24-13-7-5-11-22(24)28(34)30-26-21-10-4-6-12-23(21)29(27(26)36-2)14-18-32(19-15-29)25(33)20-31-16-8-3-9-17-31/h4-7,10-13,26-27H,3,8-9,14-20H2,1-2H3,(H,30,34)/t26-,27+/m1/s1
• InChIKey: QDCGGBUEXKMWOJ-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-[2-(piperidin-1-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC传统名: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-[2-(piperidin-1-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• 别名: 2-methoxy-N-[(2R*,3R*)-2-methoxy-1'-(1-piperidinylacetyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27371362
• LogD (pH = 7.4): 2.02994
• Log P: 2.6816475
• 摩尔折射率: 140.0392 cm^3
• 极化性: 54.13218 Å^3
• 极化表面积: 71.11 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: 3.48
• LOG S: -4.32
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4