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

• ChemBase编号: 624997
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(CC2)C
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C)cccc2
• InChI: InChI=1S/C20H30N2O3/c1-4-17(23)21-18-15-7-5-6-8-16(15)20(9-11-22(2)12-10-20)19(18)25-14-13-24-3/h5-8,18-19H,4,9-14H2,1-3H3,(H,21,23)/t18-,19+/m1/s1
• InChIKey: AOTDCMHYBKERQA-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.63
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.4774671
• LogD (pH = 7.4): 0.1598275
• Log P: 1.6699457
• 摩尔折射率: 98.7337 cm^3
• 极化性: 38.763523 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.575338
• 质子受体: 4