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

• ChemBase编号: 515066
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: [C@H]1(NC(=O)c2cc(c(cc2)C)O)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccc(c(c2)O)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H26N2O3/c1-14-7-8-15(13-18(14)25)21(26)24-19-16-5-3-4-6-17(16)22(20(19)27-2)9-11-23-12-10-22/h3-8,13,19-20,23,25H,9-12H2,1-2H3,(H,24,26)/t19-,20+/m1/s1
• InChIKey: CRSMGBWMFBVMQH-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1391
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5120532
• LogD (pH = 7.4): 0.30555078
• Log P: 1.701357
• 摩尔折射率: 105.4612 cm^3
• 极化性: 40.60898 Å^3
• 极化表面积: 70.59 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: 3
• Log P: 2.64
• LOG S: -3.55
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3