(2R,3R)-3-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 756818
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(nnc(c1)CN1CCCC1)[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](n2nnc(c2)CN2CCCC2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H27N5O/c26-19-18(25-14-15(22-23-25)13-24-11-3-4-12-24)16-5-1-2-6-17(16)20(19)7-9-21-10-8-20/h1-2,5-6,14,18-19,21,26H,3-4,7-13H2/t18-,19+/m1/s1
• InChIKey: ZHYRJXAEJPBYQA-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[4-(1-pyrrolidinylmethyl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.763559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7271984
• LogD (pH = 7.4): -1.2621639
• Log P: 1.2457193
• 摩尔折射率: 112.5347 cm^3
• 极化性: 39.268078 Å^3
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.69
• LOG S: -1.36
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 3