4-{[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 615469
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)c1cc(=O)[nH]c(c1)C)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1cc(C)[nH]c(=O)c1)C
• InChI: InChI=1S/C22H27N3O3/c1-14-12-15(13-18(26)23-14)21(28)25-10-8-22(9-11-25)17-7-5-4-6-16(17)19(20(22)27)24(2)3/h4-7,12-13,19-20,27H,8-11H2,1-3H3,(H,23,26)/t19-,20+/m1/s1
• InChIKey: SNQKPAHJIVKFJL-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-{[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}-6-methyl-1H-pyridin-2-one
• 别名: 4-{[(2R*,3R*)-3-(dimethylamino)-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]carbonyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.969418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6201165
• LogD (pH = 7.4): -0.9488451
• Log P: 0.47426912
• 摩尔折射率: 110.4287 cm^3
• 极化性: 41.680855 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.38
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2