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

• ChemBase编号: 439608
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCc1cnccc1)NC(=O)CCN
• Canonical SMILES: NCCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2
• InChI: InChI=1S/C22H28N4O2/c23-10-7-19(27)26-20-17-5-1-2-6-18(17)22(8-12-24-13-9-22)21(20)28-15-16-4-3-11-25-14-16/h1-6,11,14,20-21,24H,7-10,12-13,15,23H2,(H,26,27)/t20-,21+/m1/s1
• InChIKey: IISYNYLLYJAUAU-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2392
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.760383
• LogD (pH = 7.4): -3.778429
• Log P: 0.45302102
• 摩尔折射率: 108.2834 cm^3
• 极化性: 42.76672 Å^3
• 极化表面积: 89.27 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: 5
• 质子供体: 3
• Log P: 1.5
• LOG S: -1.96
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6