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

• ChemBase编号: 414224
• 分子式: C28H36N2O6
• 平均质量: 496.59524
• 单一同位素质量: 496.25733688
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(C(=O)c1c(c(OC)ccc1)OC)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)c1cccc(c1OC)OC)cccc2
• InChI: InChI=1S/C28H36N2O6/c1-5-23(31)29-24-19-9-6-7-11-21(19)28(26(24)36-18-17-33-2)13-15-30(16-14-28)27(32)20-10-8-12-22(34-3)25(20)35-4/h6-12,24,26H,5,13-18H2,1-4H3,(H,29,31)/t24-,26+/m1/s1
• InChIKey: UNKICIBVMIWCOO-RSXGOPAZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.977924
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4356718
• LogD (pH = 7.4): 2.4356709
• Log P: 2.435672
• 摩尔折射率: 136.6018 cm^3
• 极化性: 52.88161 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.92
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 5