N-[(2R,3R)-2-ethoxy-1'-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase编号: 363022
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: C12(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]1OCC)cccc3)CCN(C(=O)Cc1nonc1C)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)Cc1nonc1C)cccc2
• InChI: InChI=1S/C26H29N5O4/c1-3-34-24-23(28-25(33)18-7-6-12-27-16-18)19-8-4-5-9-20(19)26(24)10-13-31(14-11-26)22(32)15-21-17(2)29-35-30-21/h4-9,12,16,23-24H,3,10-11,13-15H2,1-2H3,(H,28,33)/t23-,24+/m1/s1
• InChIKey: LCEMNJYHOTTXFR-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.226126
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.171943
• LogD (pH = 7.4): 1.1769307
• Log P: 1.1769953
• 摩尔折射率: 129.9087 cm^3
• 极化性: 49.063435 Å^3
• 极化表面积: 110.45 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: 7
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.67
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 4