N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxy-5-methylbenzamide

• ChemBase编号: 768274
• 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)c2c(ccc(c2)C)OC)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: COc1ccc(cc1C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C22H26N2O3/c1-14-7-8-18(27-2)16(13-14)21(26)24-19-15-5-3-4-6-17(15)22(20(19)25)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: VTQXTUPMQPEKSN-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxy-5-methylbenzamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxy-5-methylbenzamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxy-5-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.738828
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9974067
• LogD (pH = 7.4): -0.06301301
• Log P: 2.2001355
• 摩尔折射率: 105.1923 cm^3
• 极化性: 40.608837 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: 2.24
• LOG S: -3.79
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3