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

• ChemBase编号: 702663
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: [C@H]1(NC(=O)c2cnccc2)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H23N3O2/c1-25-18-17(23-19(24)14-5-4-10-22-13-14)15-6-2-3-7-16(15)20(18)8-11-21-12-9-20/h2-7,10,13,17-18,21H,8-9,11-12H2,1H3,(H,23,24)/t17-,18+/m1/s1
• InChIKey: IHSODLKQMSRENB-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.586477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9543703
• LogD (pH = 7.4): -1.249324
• Log P: 1.2698394
• 摩尔折射率: 96.2822 cm^3
• 极化性: 37.34307 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.08
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3