N-[(2R,3R)-2-methoxy-1'-(4-methylpentanoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide

• ChemBase编号: 406188
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: C12(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)CCC(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)CCC(C)C)cccc2
• InChI: InChI=1S/C26H33N3O3/c1-18(2)8-9-22(30)29-16-12-26(13-17-29)21-7-5-4-6-20(21)23(24(26)32-3)28-25(31)19-10-14-27-15-11-19/h4-7,10-11,14-15,18,23-24H,8-9,12-13,16-17H2,1-3H3,(H,28,31)/t23-,24+/m1/s1
• InChIKey: PHCONQOYBBNQJO-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(4-methylpentanoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(4-methylpentanoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(4-methylpentanoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.906043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.753449
• LogD (pH = 7.4): 2.7564356
• Log P: 2.756474
• 摩尔折射率: 124.2256 cm^3
• 极化性: 48.07471 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: 2.57
• LOG S: -5.1
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4