2-(4-{[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]amino}piperidin-1-yl)acetamide

• ChemBase编号: 837200
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C20H30N4O2/c21-17(25)13-24-11-5-14(6-12-24)23-18-15-3-1-2-4-16(15)20(19(18)26)7-9-22-10-8-20/h1-4,14,18-19,22-23,26H,5-13H2,(H2,21,25)/t18-,19+/m1/s1
• InChIKey: LSTVSMDCTKTIDZ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]amino}piperidin-1-yl)acetamide
• IUPAC传统名: 2-{4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-ylamino]piperidin-1-yl}acetamide
• 别名: 2-(4-{[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]amino}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.907486
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -7.531584
• LogD (pH = 7.4): -5.115553
• Log P: -0.69820845
• 摩尔折射率: 101.7061 cm^3
• 极化性: 40.24598 Å^3
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.0
• LOG S: -3.12
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 4