N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 597818
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(noc(c1)CCC)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CCCc1onc(c1)C(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCNCC2
• InChI: InChI=1S/C21H27N3O3/c1-3-6-14-13-17(24-27-14)20(25)23-18-15-7-4-5-8-16(15)21(19(18)26-2)9-11-22-12-10-21/h4-5,7-8,13,18-19,22H,3,6,9-12H2,1-2H3,(H,23,25)/t18-,19+/m1/s1
• InChIKey: HZSCSXUGLARPSQ-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.205009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.81457937
• LogD (pH = 7.4): -0.11426318
• Log P: 2.40456
• 摩尔折射率: 103.7838 cm^3
• 极化性: 39.688732 Å^3
• 极化表面积: 76.39 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: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.52
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 5