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

• ChemBase编号: 846104
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCCOC)NC(=O)Cc1cnccc1
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)Cc2cccnc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H29N3O3/c1-28-13-14-29-22-21(26-20(27)15-17-5-4-10-25-16-17)18-6-2-3-7-19(18)23(22)8-11-24-12-9-23/h2-7,10,16,21-22,24H,8-9,11-15H2,1H3,(H,26,27)/t21-,22+/m1/s1
• InChIKey: BKUKZVKMNMVEBB-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.124402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.097169
• LogD (pH = 7.4): -1.3171989
• Log P: 1.2030293
• 摩尔折射率: 111.3771 cm^3
• 极化性: 43.774094 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -1.81
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 7