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

• ChemBase编号: 553885
• 分子式: C25H32N2O4S
• 平均质量: 456.59758
• 单一同位素质量: 456.20827851
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(C(=O)Cc1cscc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)Cc1cscc1)cccc2
• InChI: InChI=1S/C25H32N2O4S/c1-3-21(28)26-23-19-6-4-5-7-20(19)25(24(23)31-14-13-30-2)9-11-27(12-10-25)22(29)16-18-8-15-32-17-18/h4-8,15,17,23-24H,3,9-14,16H2,1-2H3,(H,26,28)/t23-,24+/m1/s1
• InChIKey: XIKZYTJKBZGBOE-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.215837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5116217
• LogD (pH = 7.4): 2.5116212
• Log P: 2.5116217
• 摩尔折射率: 124.8326 cm^3
• 极化性: 48.546665 Å^3
• 极化表面积: 67.87 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: 3.66
• LOG S: -4.94
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6