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

• ChemBase编号: 362512
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: C1(C(=O)N[C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)OC)(CC1)c1ccccc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C2(CC2)c2ccccc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C24H28N2O2/c1-28-21-20(26-22(27)23(11-12-23)17-7-3-2-4-8-17)18-9-5-6-10-19(18)24(21)13-15-25-16-14-24/h2-10,20-21,25H,11-16H2,1H3,(H,26,27)/t20-,21+/m1/s1
• InChIKey: FUKRIOOGGGJGOP-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]-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1-phenylcyclopropane-1-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.255469
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.11620476
• LogD (pH = 7.4): 0.5838626
• Log P: 3.102952
• 摩尔折射率: 109.7638 cm^3
• 极化性: 43.26516 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 3.44
• LOG S: -4.88
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4