(2R,3R)-3-[ethyl(methyl)amino]-1'-(6-methylpyridine-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 466311
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CC)C)O)CCN(C(=O)c1cnc(cc1)C)CC2
• Canonical SMILES: CCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1ccc(nc1)C)C
• InChI: InChI=1S/C23H29N3O2/c1-4-25(3)20-18-7-5-6-8-19(18)23(21(20)27)11-13-26(14-12-23)22(28)17-10-9-16(2)24-15-17/h5-10,15,20-21,27H,4,11-14H2,1-3H3/t20-,21+/m1/s1
• InChIKey: INVLKCITSXZWFL-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[ethyl(methyl)amino]-1'-(6-methylpyridine-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[ethyl(methyl)amino]-1'-(6-methylpyridine-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[ethyl(methyl)amino]-1'-[(6-methyl-3-pyridinyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.91426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5473219
• LogD (pH = 7.4): 0.034037396
• Log P: 1.7216151
• 摩尔折射率: 111.0625 cm^3
• 极化性: 42.720325 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.47
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3