N-[(2R,3R)-1'-[(3,7-dimethyl-1H-indol-2-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase编号: 317751
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(Cc1[nH]c3c(c1C)cccc3C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1[nH]c3c(c1C)cccc3C)cccc2
• InChI: InChI=1S/C30H33N3O3/c1-19-8-6-10-21-20(2)24(31-26(19)21)18-33-15-13-30(14-16-33)23-11-5-4-9-22(23)27(28(30)35-3)32-29(34)25-12-7-17-36-25/h4-12,17,27-28,31H,13-16,18H2,1-3H3,(H,32,34)/t27-,28+/m1/s1
• InChIKey: NDNYWGQXXNTQGI-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(3,7-dimethyl-1H-indol-2-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[(3,7-dimethyl-1H-indol-2-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• 别名: N-{(2R*,3R*)-1'-[(3,7-dimethyl-1H-indol-2-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-furamide

理论计算性质

JChem

• Acid pKa: 12.3648
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2227557
• LogD (pH = 7.4): 3.9881244
• Log P: 4.7008853
• 摩尔折射率: 141.7837 cm^3
• 极化性: 55.292088 Å^3
• 极化表面积: 70.5 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: 4.64
• LOG S: -6.59
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4