N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[2-(methylsulfanyl)pyridine-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 431444
• 分子式: C27H35N3O4S
• 平均质量: 497.6495
• 单一同位素质量: 497.23482762
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)c1c(nccc1)SC)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1cccnc1SC)cccc2
• InChI: InChI=1S/C27H35N3O4S/c1-18(2)24(31)29-22-19-8-5-6-10-21(19)27(23(22)34-17-16-33-3)11-14-30(15-12-27)26(32)20-9-7-13-28-25(20)35-4/h5-10,13,18,22-23H,11-12,14-17H2,1-4H3,(H,29,31)/t22-,23+/m1/s1
• InChIKey: KQRIPRVCXWFMFV-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[2-(methylsulfanyl)pyridine-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[2-(methylsulfanyl)pyridine-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-((2R*,3R*)-2-(2-methoxyethoxy)-1'-{[2-(methylthio)-3-pyridinyl]carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.920949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2987268
• LogD (pH = 7.4): 3.2989984
• Log P: 3.299003
• 摩尔折射率: 139.1654 cm^3
• 极化性: 53.681038 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -6.05
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5