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

• ChemBase编号: 819087
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCc1cnccc1)NC(=O)CN
• Canonical SMILES: NCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2
• InChI: InChI=1S/C21H26N4O2/c22-12-18(26)25-19-16-5-1-2-6-17(16)21(7-10-23-11-8-21)20(19)27-14-15-4-3-9-24-13-15/h1-6,9,13,19-20,23H,7-8,10-12,14,22H2,(H,25,26)/t19-,20+/m1/s1
• InChIKey: HDOFEAWZOFPHAG-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.897046
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.555852
• LogD (pH = 7.4): -3.113191
• Log P: 0.21600828
• 摩尔折射率: 103.584 cm^3
• 极化性: 40.923943 Å^3
• 极化表面积: 89.27 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: 5
• 质子供体: 3
• Log P: 1.39
• LOG S: -1.76
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5