3,3-dimethyl-N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]butanamide

• ChemBase编号: 418872
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCc1cnccc1)NC(=O)CC(C)(C)C
• Canonical SMILES: O=C(CC(C)(C)C)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2
• InChI: InChI=1S/C25H33N3O2/c1-24(2,3)15-21(29)28-22-19-8-4-5-9-20(19)25(10-13-26-14-11-25)23(22)30-17-18-7-6-12-27-16-18/h4-9,12,16,22-23,26H,10-11,13-15,17H2,1-3H3,(H,28,29)/t22-,23+/m1/s1
• InChIKey: GJGLXIZJPXRDON-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]butanamide
• IUPAC传统名: 3,3-dimethyl-N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]butanamide
• 别名: 3,3-dimethyl-N-[(2R*,3R*)-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]butanamide

理论计算性质

JChem

• Acid pKa: 13.369951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40699574
• LogD (pH = 7.4): 0.3523878
• Log P: 2.872309
• 摩尔折射率: 118.4759 cm^3
• 极化性: 46.77173 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 3.83
• LOG S: -4.14
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6