(2E)-1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(pyridin-2-yl)prop-2-en-1-one

• ChemBase编号: 648766
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)/C=C/c1ncccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N(C)C)/C=C/c1ccccn1
• InChI: InChI=1S/C23H27N3O2/c1-25(2)21-18-8-3-4-9-19(18)23(22(21)28)12-15-26(16-13-23)20(27)11-10-17-7-5-6-14-24-17/h3-11,14,21-22,28H,12-13,15-16H2,1-2H3/b11-10+/t21-,22+/m1/s1
• InChIKey: NAIRCPMZSGXTTR-CUCSWSTBSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(pyridin-2-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(pyridin-2-yl)prop-2-en-1-one
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-[(2E)-3-(2-pyridinyl)-2-propenoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.914659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.159772
• LogD (pH = 7.4): 0.5487133
• Log P: 1.9723556
• 摩尔折射率: 111.021 cm^3
• 极化性: 42.852474 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: 1.43
• LOG S: -3.17
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3