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

• ChemBase编号: 847677
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C23H28N2O3/c1-28-17-6-4-5-16(15-17)9-10-20(26)25-21-18-7-2-3-8-19(18)23(22(21)27)11-13-24-14-12-23/h2-8,15,21-22,24,27H,9-14H2,1H3,(H,25,26)/t21-,22+/m1/s1
• InChIKey: BKNMAAUCJNWHBY-YADHBBJMSA-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-(3-methoxyphenyl)propanamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(3-methoxyphenyl)propanamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.255981
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0860933
• LogD (pH = 7.4): -0.15169461
• Log P: 2.111448
• 摩尔折射率: 108.8035 cm^3
• 极化性: 42.74542 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: 2.92
• LOG S: -4.47
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5