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

• ChemBase编号: 673046
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCc1cnccc1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2)C
• InChI: InChI=1S/C24H31N3O2/c1-17(2)14-21(28)27-22-19-7-3-4-8-20(19)24(9-12-25-13-10-24)23(22)29-16-18-6-5-11-26-15-18/h3-8,11,15,17,22-23,25H,9-10,12-14,16H2,1-2H3,(H,27,28)/t22-,23+/m1/s1
• InChIKey: SVUIKSDUBSSZMN-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]butanamide
• IUPAC传统名: 3-methyl-N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]butanamide
• 别名: 3-methyl-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: 13.339334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7070427
• LogD (pH = 7.4): 0.052342355
• Log P: 2.5722618
• 摩尔折射率: 114.0008 cm^3
• 极化性: 44.927814 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: 3.48
• LOG S: -3.74
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6