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

• ChemBase编号: 419773
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)Cc1cnccc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccnc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-26-20-19(24-18(25)13-15-5-4-10-23-14-15)16-6-2-3-7-17(16)21(20)8-11-22-12-9-21/h2-7,10,14,19-20,22H,8-9,11-13H2,1H3,(H,24,25)/t19-,20+/m1/s1
• InChIKey: AMKDUYCWQBPFHK-UXHICEINSA-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]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(pyridin-3-yl)acetamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.120996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0501933
• LogD (pH = 7.4): -1.2702215
• Log P: 1.2500048
• 摩尔折射率: 100.3336 cm^3
• 极化性: 39.400204 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -1.79
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4