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

• ChemBase编号: 362435
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OC)NC(=O)c1ccco1)CC
• InChI: InChI=1S/C25H34N2O3/c1-4-18(5-2)17-27-14-12-25(13-15-27)20-10-7-6-9-19(20)22(23(25)29-3)26-24(28)21-11-8-16-30-21/h6-11,16,18,22-23H,4-5,12-15,17H2,1-3H3,(H,26,28)/t22-,23+/m1/s1
• InChIKey: JJXMIGXOHAVQED-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(2-ethylbutyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-(2-ethylbutyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• 别名: N-[(2R*,3R*)-1'-(2-ethylbutyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 12.315705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5910453
• LogD (pH = 7.4): 1.3634621
• Log P: 4.064247
• 摩尔折射率: 119.0709 cm^3
• 极化性: 46.161728 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.11
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4