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

• ChemBase编号: 628676
• 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)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2
• InChI: InChI=1S/C24H31N3O2/c1-23(2,3)22(28)27-20-18-8-4-5-9-19(18)24(10-13-25-14-11-24)21(20)29-16-17-7-6-12-26-15-17/h4-9,12,15,20-21,25H,10-11,13-14,16H2,1-3H3,(H,27,28)/t20-,21+/m1/s1
• InChIKey: ALRQZZAGXZDUKR-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.204461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3396295
• LogD (pH = 7.4): 0.41976285
• Log P: 2.9396746
• 摩尔折射率: 113.9267 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -3.59
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5