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

• ChemBase编号: 552709
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CCOc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c25-19(10-15-27-16-6-2-1-3-7-16)24-20-17-8-4-5-9-18(17)22(21(20)26)11-13-23-14-12-22/h1-9,20-21,23,26H,10-15H2,(H,24,25)/t20-,21+/m1/s1
• InChIKey: ZVSZIZOLLJWOFQ-RTWAWAEBSA-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]-3-phenoxypropanamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-phenoxypropanamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.199084
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.453414
• LogD (pH = 7.4): -0.51901335
• Log P: 1.7441273
• 摩尔折射率: 103.6789 cm^3
• 极化性: 40.9053 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.8
• LOG S: -4.26
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5