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

• ChemBase编号: 720867
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: [C@H]1(NC(=O)c2c(ccc(c2)Cl)C)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C21H23ClN2O2/c1-13-6-7-14(22)12-16(13)20(26)24-18-15-4-2-3-5-17(15)21(19(18)25)8-10-23-11-9-21/h2-7,12,18-19,23,25H,8-11H2,1H3,(H,24,26)/t18-,19+/m1/s1
• InChIKey: PHGRJTYIQRPTHZ-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.699153
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.23569073
• LogD (pH = 7.4): 0.6987039
• Log P: 2.9618514
• 摩尔折射率: 103.5339 cm^3
• 极化性: 39.952675 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.27
• LOG S: -4.7
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2