1-(2-aminoethyl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 710803
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nnn(c1)CCN)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: NCCn1nnc(c1)C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C18H24N6O2/c19-7-10-24-11-14(22-23-24)17(26)21-15-12-3-1-2-4-13(12)18(16(15)25)5-8-20-9-6-18/h1-4,11,15-16,20,25H,5-10,19H2,(H,21,26)/t15-,16+/m1/s1
• InChIKey: STPHXPYNVUKKDN-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.236642
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -6.717274
• LogD (pH = 7.4): -4.954831
• Log P: -0.5197639
• 摩尔折射率: 108.5261 cm^3
• 极化性: 37.420082 Å^3
• 极化表面积: 118.09 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: 6
• 质子供体: 4
• Log P: -1.21
• LOG S: -2.08
• 极化表面积: 118.09 Å^2
• 可自由旋转的化学键: 4