2-ethoxy-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 384749
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)COCC
• Canonical SMILES: CCOCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCNCC2
• InChI: InChI=1S/C18H26N2O3/c1-3-23-12-15(21)20-16-13-6-4-5-7-14(13)18(17(16)22-2)8-10-19-11-9-18/h4-7,16-17,19H,3,8-12H2,1-2H3,(H,20,21)/t16-,17+/m1/s1
• InChIKey: RNPLOHODWHJACT-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.933934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4031305
• LogD (pH = 7.4): -1.7030312
• Log P: 0.8160238
• 摩尔折射率: 88.9706 cm^3
• 极化性: 35.081646 Å^3
• 极化表面积: 59.59 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: 2
• Log P: 1.87
• LOG S: -3.12
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5