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

• ChemBase编号: 670387
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)CN1CCCCC1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CN2CCCCC2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H31N3O2/c1-26-20-19(23-18(25)15-24-13-5-2-6-14-24)16-7-3-4-8-17(16)21(20)9-11-22-12-10-21/h3-4,7-8,19-20,22H,2,5-6,9-15H2,1H3,(H,23,25)/t19-,20+/m1/s1
• InChIKey: ONYSZXZQNJYKQI-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-(piperidin-1-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(piperidin-1-yl)acetamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.278874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7349713
• LogD (pH = 7.4): -1.4428806
• Log P: 1.3752021
• 摩尔折射率: 103.3396 cm^3
• 极化性: 40.71355 Å^3
• 极化表面积: 53.6 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: 2.42
• LOG S: -3.87
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4