2-(dimethylamino)-N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 406833
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCc1cnccc1)NC(=O)CN(C)C
• Canonical SMILES: CN(CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2)C
• InChI: InChI=1S/C23H30N4O2/c1-27(2)15-20(28)26-21-18-7-3-4-8-19(18)23(9-12-24-13-10-23)22(21)29-16-17-6-5-11-25-14-17/h3-8,11,14,21-22,24H,9-10,12-13,15-16H2,1-2H3,(H,26,28)/t21-,22+/m1/s1
• InChIKey: IPHXRGPZZZSLBN-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-[(2R*,3R*)-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]glycinamide

理论计算性质

JChem

• Acid pKa: 12.974423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2398367
• LogD (pH = 7.4): -1.8427616
• Log P: 1.0316366
• 摩尔折射率: 113.6533 cm^3
• 极化性: 44.609818 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.17
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6