N-[(2R,3R)-2-methoxy-1'-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase编号: 333475
• 分子式: C28H32N2O6
• 平均质量: 492.56348
• 单一同位素质量: 492.22603675
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC2(c3c([C@H]([C@@H]2OC)NC(=O)COc2ccccc2)cccc3)CC1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)C1=C(C)OCCO1)cccc2
• InChI: InChI=1S/C28H32N2O6/c1-19-25(35-17-16-34-19)27(32)30-14-12-28(13-15-30)22-11-7-6-10-21(22)24(26(28)33-2)29-23(31)18-36-20-8-4-3-5-9-20/h3-11,24,26H,12-18H2,1-2H3,(H,29,31)/t24-,26+/m1/s1
• InChIKey: UWVAZFAIGLABJD-RSXGOPAZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.420114
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5338749
• LogD (pH = 7.4): 1.5338717
• Log P: 1.5338753
• 摩尔折射率: 135.2419 cm^3
• 极化性: 52.14247 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.29
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 5