N-[(2R,3R)-1'-[2-(cyclohex-1-en-1-yl)acetyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase编号: 337990
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: C12(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]1OCC)cccc3)CCN(C(=O)CC1=CCCCC1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)CC1=CCCCC1)cccc2
• InChI: InChI=1S/C29H35N3O3/c1-2-35-27-26(31-28(34)22-11-8-16-30-20-22)23-12-6-7-13-24(23)29(27)14-17-32(18-15-29)25(33)19-21-9-4-3-5-10-21/h6-9,11-13,16,20,26-27H,2-5,10,14-15,17-19H2,1H3,(H,31,34)/t26-,27+/m1/s1
• InChIKey: PFGGVIHUWYXXNX-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[2-(cyclohex-1-en-1-yl)acetyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[2-(cyclohex-1-en-1-yl)acetyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: N-[(2R*,3R*)-1'-(1-cyclohexen-1-ylacetyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.519649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.128061
• LogD (pH = 7.4): 3.1330495
• Log P: 3.1331139
• 摩尔折射率: 137.224 cm^3
• 极化性: 52.630127 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -6.33
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4