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

• ChemBase编号: 519194
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)CCc1cnccc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CCc2cccnc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-27-21-20(25-19(26)9-8-16-5-4-12-24-15-16)17-6-2-3-7-18(17)22(21)10-13-23-14-11-22/h2-7,12,15,20-21,23H,8-11,13-14H2,1H3,(H,25,26)/t20-,21+/m1/s1
• InChIKey: WSBUIRZMVCVZMT-RTWAWAEBSA-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]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(pyridin-3-yl)propanamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.280795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.616495
• LogD (pH = 7.4): -0.82583964
• Log P: 1.6945735
• 摩尔折射率: 104.9346 cm^3
• 极化性: 41.24443 Å^3
• 极化表面积: 63.25 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: 2.07
• LOG S: -2.33
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5