(2R,3R)-3-[methyl(thiophen-2-ylmethyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 449954
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1sccc1)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)Cc1cccs1
• InChI: InChI=1S/C19H24N2OS/c1-21(13-14-5-4-12-23-14)17-15-6-2-3-7-16(15)19(18(17)22)8-10-20-11-9-19/h2-7,12,17-18,20,22H,8-11,13H2,1H3/t17-,18+/m1/s1
• InChIKey: NLUAYWCIQXGJFC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[methyl(thiophen-2-ylmethyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[methyl(thiophen-2-ylmethyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[methyl(2-thienylmethyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.904591
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.5437639
• LogD (pH = 7.4): -0.88589853
• Log P: 2.6243472
• 摩尔折射率: 95.1454 cm^3
• 极化性: 37.279205 Å^3
• 极化表面积: 35.5 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: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -2.58
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3