N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[(5-methylthiophen-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 345330
• 分子式: C25H34N2O3S
• 平均质量: 442.61406
• 单一同位素质量: 442.22901396
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1sc(cc1)C)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccc(s1)C)cccc2
• InChI: InChI=1S/C25H34N2O3S/c1-4-22(28)26-23-20-7-5-6-8-21(20)25(24(23)30-16-15-29-3)11-13-27(14-12-25)17-19-10-9-18(2)31-19/h5-10,23-24H,4,11-17H2,1-3H3,(H,26,28)/t23-,24+/m1/s1
• InChIKey: MXNDVRDMVMHMBQ-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[(5-methylthiophen-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[(5-methylthiophen-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-2-(2-methoxyethoxy)-1'-[(5-methyl-2-thienyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.386403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6008422
• LogD (pH = 7.4): 1.9729577
• Log P: 3.953161
• 摩尔折射率: 125.2925 cm^3
• 极化性: 48.769287 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.75
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6