N-[(2R,3R)-1'-(cyclohex-1-ene-1-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-fluorobenzamide

• ChemBase编号: 439833
• 分子式: C28H31FN2O3
• 平均质量: 462.5557432
• 单一同位素质量: 462.23187108
• SMILES: C12(c3c([C@@H](NC(=O)c4cc(F)ccc4)[C@@H]1OC)cccc3)CCN(C(=O)C1=CCCCC1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccc(c2)F)c2c(C31CCN(CC3)C(=O)C1=CCCCC1)cccc2
• InChI: InChI=1S/C28H31FN2O3/c1-34-25-24(30-26(32)20-10-7-11-21(29)18-20)22-12-5-6-13-23(22)28(25)14-16-31(17-15-28)27(33)19-8-3-2-4-9-19/h5-8,10-13,18,24-25H,2-4,9,14-17H2,1H3,(H,30,32)/t24-,25+/m1/s1
• InChIKey: LARAQXVFIYJSNQ-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(cyclohex-1-ene-1-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-fluorobenzamide
• IUPAC传统名: N-[(2R,3R)-1'-(cyclohex-1-ene-1-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-fluorobenzamide
• 别名: N-[(2R*,3R*)-1'-(1-cyclohexen-1-ylcarbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.15025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.204044
• LogD (pH = 7.4): 4.2040453
• Log P: 4.204046
• 摩尔折射率: 130.2995 cm^3
• 极化性: 49.501587 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.53
• LOG S: -7.12
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3